(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C14H18ClNO4 — CID 46882141

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C14H18ClNO4/c1-13-9(6-7-15)11(18)16-14(13,12(19)20-13)10(17)8-4-2-3-5-8/h2,4,8-10,17H,3,5-7H2,1H3,(H,16,18)/t8-,9+,10+,13+,14+/m1/s1
InChIKeyXLEUSHFPYGVEBY-PREJHDKISA-N
MW299.75 g/mol
LogP0.74
Rot. Bonds4

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 46882141) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID46882141
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C14H18ClNO4/c1-13-9(6-7-15)11(18)16-14(13,12(19)20-13)10(17)8-4-2-3-5-8/h2,4,8-10,17H,3,5-7H2,1H3,(H,16,18)/t8-,9+,10+,13+,14+/m1/s1
InChIKeyXLEUSHFPYGVEBY-PREJHDKISA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 50.74
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 (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 46882141) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCC1)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is XLEUSHFPYGVEBY-PREJHDKISA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-13-9(6-7-15)11(18)16-14(13,12(19)20-13)10(17)8-4-2-3-5-8/h2,4,8-10,17H,3,5-7H2,1H3,(H,16,18)/t8-,9+,10+,13+,14+/m1/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 299.75 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclopent-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 46882141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).