(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid

C18H29NO4 — CID 58091381

IUPAC(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid
SMILESC=CCCCOC1CN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-3-7-10-23-15-12-19(13-15)17(20)11-16(18(21)22)14-8-5-4-6-9-14/h2,14-16H,1,3-13H2,(H,21,22)/t16-/m0/s1
InChIKeyNFGRKSCLQNXDLO-INIZCTEOSA-N
MW323.43 g/mol
LogP2.85
Rot. Bonds9

About (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid

(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid (PubChem CID 58091381) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid
PubChem CID58091381
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid
SMILESC=CCCCOC1CN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1
InChIInChI=1S/C18H29NO4/c1-2-3-7-10-23-15-12-19(13-15)17(20)11-16(18(21)22)14-8-5-4-6-9-14/h2,14-16H,1,3-13H2,(H,21,22)/t16-/m0/s1
InChIKeyNFGRKSCLQNXDLO-INIZCTEOSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid (CID 58091381) is (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid is C=CCCCOC1CN(C(=O)C[C@H](C(=O)O)C2CCCCC2)C1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid?
The InChIKey is NFGRKSCLQNXDLO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-3-7-10-23-15-12-19(13-15)17(20)11-16(18(21)22)14-8-5-4-6-9-14/h2,14-16H,1,3-13H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid has a molecular weight of 323.43 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-oxo-4-(3-pent-4-enoxyazetidin-1-yl)butanoic acid is sourced from PubChem (CID 58091381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).