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

C15H25NO3 — CID 38029656

IUPAC2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C15H25NO3/c1-9(2)14-6-12(7-15(18)19)10(3)5-13(14)8-16-11(4)17/h5,9,12-14H,6-8H2,1-4H3,(H,16,17)(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyMORNLBKXSWESOG-IHRRRGAJSA-N
MW267.37 g/mol
LogP2.45
Rot. Bonds5

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

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 38029656) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID38029656
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C
InChIInChI=1S/C15H25NO3/c1-9(2)14-6-12(7-15(18)19)10(3)5-13(14)8-16-11(4)17/h5,9,12-14H,6-8H2,1-4H3,(H,16,17)(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyMORNLBKXSWESOG-IHRRRGAJSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.45
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-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid (CID 38029656) is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)O)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is MORNLBKXSWESOG-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H25NO3/c1-9(2)14-6-12(7-15(18)19)10(3)5-13(14)8-16-11(4)17/h5,9,12-14H,6-8H2,1-4H3,(H,16,17)(H,18,19)/t12-,13-,14-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 267.37 g/mol, XLogP of 2.45, 5 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-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 38029656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).