2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

C17H27NO3 — CID 38029687

IUPAC2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C17H27NO3/c1-10(2)15-7-13(8-16(19)20)11(3)6-14(15)9-18-17(21)12-4-5-12/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyVAJDJHDAKDYOEU-KKUMJFAQSA-N
MW293.41 g/mol
LogP2.84
Rot. Bonds6

About 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029687) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029687
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)O
InChIInChI=1S/C17H27NO3/c1-10(2)15-7-13(8-16(19)20)11(3)6-14(15)9-18-17(21)12-4-5-12/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-,15-/m0/s1
InChIKeyVAJDJHDAKDYOEU-KKUMJFAQSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029687) is 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is VAJDJHDAKDYOEU-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(2)15-7-13(8-16(19)20)11(3)6-14(15)9-18-17(21)12-4-5-12/h6,10,12-15H,4-5,7-9H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 293.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[(cyclopropanecarbonylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).