4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

C15H22ClNO4 — CID 89203541

IUPAC4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
SMILESC[C@H]1OC(=O)C1(NC(=O)CCCCl)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H22ClNO4/c1-10-15(14(20)21-10,17-12(18)8-5-9-16)13(19)11-6-3-2-4-7-11/h3,6,10-11,13,19H,2,4-5,7-9H2,1H3,(H,17,18)/t10-,11-,13+,15?/m1/s1
InChIKeyUBIDIEKYXYKJKZ-FXPLHMFVSA-N
MW315.80 g/mol
LogP1.52
Rot. Bonds6

About 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide

4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (PubChem CID 89203541) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
PubChem CID89203541
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide
SMILESC[C@H]1OC(=O)C1(NC(=O)CCCCl)[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C15H22ClNO4/c1-10-15(14(20)21-10,17-12(18)8-5-9-16)13(19)11-6-3-2-4-7-11/h3,6,10-11,13,19H,2,4-5,7-9H2,1H3,(H,17,18)/t10-,11-,13+,15?/m1/s1
InChIKeyUBIDIEKYXYKJKZ-FXPLHMFVSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The IUPAC name of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide (CID 89203541) is 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The canonical SMILES for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is C[C@H]1OC(=O)C1(NC(=O)CCCCl)[C@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
The InChIKey is UBIDIEKYXYKJKZ-FXPLHMFVSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-10-15(14(20)21-10,17-12(18)8-5-9-16)13(19)11-6-3-2-4-7-11/h3,6,10-11,13,19H,2,4-5,7-9H2,1H3,(H,17,18)/t10-,11-,13+,15?/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide?
4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide has a molecular weight of 315.80 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-oxooxetan-3-yl]butanamide is sourced from PubChem (CID 89203541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).