2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane

C80H149N3O10 — CID 159619160

About 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane

2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane (PubChem CID 159619160) has the molecular formula C80H149N3O10 and a molecular weight of 1313.08 g/mol. Its IUPAC name is 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane.

Molecular Properties

• Compound Name: 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane
• PubChem CID: 159619160
• Molecular Formula: C80H149N3O10
• Molecular Weight: 1313.08 g/mol
• Exact Mass: 1312.12
• IUPAC Name: 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane
• SMILES: CCC1(CC)CC[C@@H](C)C1.CCC1(CC)CC[C@@H](C)C1.CC[C@@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CN=C=O)CC[C@@H](C)C1.CC[C@]1(CNC(C)=O)CC[C@@H](C)C1.C[C@@H]1CC[C@@](CN)(CC(=O)O)C1
• InChI: InChI=1S/C11H21NO.C10H17NO.3C10H18O2.2C10H20.C9H17NO2/c1-4-11(8-12-10(3)13)6-5-9(2)7-11;1-3-10(7-11-8-12)5-4-9(2)6-10;3*1-3-10(7-9(11)12)5-4-8(2)6-10;2*1-4-10(5-2)7-6-9(3)8-10;1-7-2-3-9(4-7,6-10)5-8(11)12/h9H,4-8H2,1-3H3,(H,12,13);9H,3-7H2,1-2H3;3*8H,3-7H2,1-2H3,(H,11,12);2*9H,4-8H2,1-3H3;7H,2-6,10H2,1H3,(H,11,12)/t9-,11+;9-,10+;2*8-,10+;8-,10-;2*9-;7-,9+/m11111111/s1
• InChIKey: MNRCTMLDKPXASK-OUONZGSMSA-N
• XLogP: 21.36
• TPSA: 233.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.08
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane?

The IUPAC name of 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane (CID 159619160) is 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane.

What is the SMILES notation for 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane?

The canonical SMILES for 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane is CCC1(CC)CC[C@@H](C)C1.CCC1(CC)CC[C@@H](C)C1.CC[C@@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CC(=O)O)CC[C@@H](C)C1.CC[C@]1(CN=C=O)CC[C@@H](C)C1.CC[C@]1(CNC(C)=O)CC[C@@H](C)C1.C[C@@H]1CC[C@@](CN)(CC(=O)O)C1.

What is the InChIKey of 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane?

The InChIKey is MNRCTMLDKPXASK-OUONZGSMSA-N. The full InChI is InChI=1S/C11H21NO.C10H17NO.3C10H18O2.2C10H20.C9H17NO2/c1-4-11(8-12-10(3)13)6-5-9(2)7-11;1-3-10(7-11-8-12)5-4-9(2)6-10;3*1-3-10(7-9(11)12)5-4-8(2)6-10;2*1-4-10(5-2)7-6-9(3)8-10;1-7-2-3-9(4-7,6-10)5-8(11)12/h9H,4-8H2,1-3H3,(H,12,13);9H,3-7H2,1-2H3;3*8H,3-7H2,1-2H3,(H,11,12);2*9H,4-8H2,1-3H3;7H,2-6,10H2,1H3,(H,11,12)/t9-,11+;9-,10+;2*8-,10+;8-,10-;2*9-;7-,9+/m11111111/s1.

What are the key properties of 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane?

2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane has a molecular weight of 1313.08 g/mol, XLogP of 21.36, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid;bis((3R)-1,1-diethyl-3-methylcyclopentane);2-[(1R,3R)-1-ethyl-3-methylcyclopentyl]acetic acid;bis(2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetic acid);N-[[(1S,3R)-1-ethyl-3-methylcyclopentyl]methyl]acetamide;trans-(1S,3R)-1-ethyl-1-(isocyanatomethyl)-3-methylcyclopentane is sourced from PubChem (CID 159619160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).