(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C15H18ClNO4 — CID 11461099

IUPAC(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H18ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,14+,15+/m1/s1
InChIKeyCWMIZGWZMGYVFU-QPNXVFALSA-N
MW311.77 g/mol
LogP1.34
Rot. Bonds4

About (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 11461099) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID11461099
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C15H18ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,14+,15+/m1/s1
InChIKeyCWMIZGWZMGYVFU-QPNXVFALSA-N
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 11461099) is (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CWMIZGWZMGYVFU-QPNXVFALSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,14+,15+/m1/s1.
What are the key properties of (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 311.77 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 11461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).