(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one

C15H22ClNO3 — CID 134443064

IUPAC(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)NC[C@@H]2CCCl
InChIInChI=1S/C15H22ClNO3/c1-14-11(7-8-16)9-17-15(14,13(19)20-14)12(18)10-5-3-2-4-6-10/h3,5,10-12,17-18H,2,4,6-9H2,1H3/t10?,11-,12-,14-,15?/m0/s1
InChIKeyXDJFLRIVKCUWKN-NMGCPFHJSA-N
MW299.80 g/mol
LogP1.61
Rot. Bonds4

About (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one

(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134443064) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one
PubChem CID134443064
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one
SMILESC[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)NC[C@@H]2CCCl
InChIInChI=1S/C15H22ClNO3/c1-14-11(7-8-16)9-17-15(14,13(19)20-14)12(18)10-5-3-2-4-6-10/h3,5,10-12,17-18H,2,4,6-9H2,1H3/t10?,11-,12-,14-,15?/m0/s1
InChIKeyXDJFLRIVKCUWKN-NMGCPFHJSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.61
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 (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one (CID 134443064) is (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one is C[C@@]12OC(=O)C1([C@@H](O)C1C=CCCC1)NC[C@@H]2CCCl.
What is the InChIKey of (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is XDJFLRIVKCUWKN-NMGCPFHJSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-14-11(7-8-16)9-17-15(14,13(19)20-14)12(18)10-5-3-2-4-6-10/h3,5,10-12,17-18H,2,4,6-9H2,1H3/t10?,11-,12-,14-,15?/m0/s1.
What are the key properties of (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one?
(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 299.80 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134443064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).