1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H28N2O3 — CID 106981575

IUPAC1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)CC2(N)CCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-12(2)16(14(20)21)8-9-18(11-16)13(19)10-15(17)6-4-3-5-7-15/h12H,3-11,17H2,1-2H3,(H,20,21)
InChIKeyADVDQLAFZVIWJY-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106981575) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106981575
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)CC2(N)CCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-12(2)16(14(20)21)8-9-18(11-16)13(19)10-15(17)6-4-3-5-7-15/h12H,3-11,17H2,1-2H3,(H,20,21)
InChIKeyADVDQLAFZVIWJY-UHFFFAOYSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106981575) is 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)CC2(N)CCCCC2)C1.
What is the InChIKey of 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ADVDQLAFZVIWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)16(14(20)21)8-9-18(11-16)13(19)10-15(17)6-4-3-5-7-15/h12H,3-11,17H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminocyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106981575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).