2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C16H25NO4 — CID 68617434

IUPAC2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H25NO4/c1-10-11-6-5-7-12(11)16(10,8-13(18)19)9-17-14(20)21-15(2,3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,17,20)(H,18,19)/t10?,11-,12-,16?/m1/s1
InChIKeyPMMKIEVPZSNIKP-YZUGKSJVSA-N
MW295.38 g/mol
LogP2.81
Rot. Bonds4

About 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68617434) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68617434
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H25NO4/c1-10-11-6-5-7-12(11)16(10,8-13(18)19)9-17-14(20)21-15(2,3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,17,20)(H,18,19)/t10?,11-,12-,16?/m1/s1
InChIKeyPMMKIEVPZSNIKP-YZUGKSJVSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90976639
3,3-dimethyl-2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67198656
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
CID 59780083
2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
CID 159190727
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 178200775
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
[2-methyl-1-[(1S,5R,6R)-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]propan-2-yl] acetate
CID 172732606
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68617434) is 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC1[C@H]2CC=C[C@H]2C1(CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is PMMKIEVPZSNIKP-YZUGKSJVSA-N. The full InChI is InChI=1S/C16H25NO4/c1-10-11-6-5-7-12(11)16(10,8-13(18)19)9-17-14(20)21-15(2,3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,17,20)(H,18,19)/t10?,11-,12-,16?/m1/s1.
What are the key properties of 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 295.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-7-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 68617434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).