(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione

C15H22ClNO3 — CID 143334115

IUPAC(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione
SMILESCC([C@@H]1C=CCCC1)[C@]1(C)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C15H22ClNO3/c1-10(11-6-4-3-5-7-11)15(2)14(19)20-12(8-9-16)13(18)17-15/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,18)/t10?,11-,12+,15+/m1/s1
InChIKeyJAPWRRNNXHNWHU-DYCTTXIQSA-N
MW299.80 g/mol
LogP2.41
Rot. Bonds4

About (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione

(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione (PubChem CID 143334115) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione
PubChem CID143334115
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione
SMILESCC([C@@H]1C=CCCC1)[C@]1(C)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C15H22ClNO3/c1-10(11-6-4-3-5-7-11)15(2)14(19)20-12(8-9-16)13(18)17-15/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,18)/t10?,11-,12+,15+/m1/s1
InChIKeyJAPWRRNNXHNWHU-DYCTTXIQSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione with MolForge

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Related Compounds

6-(2-chloroethyl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-ethylmorpholine-2,5-dione
CID 70319246
4-chloro-N-[3-[[(1R)-cyclohex-2-en-1-yl]methyl]-2,2-dimethyl-4-oxooxetan-3-yl]butanamide
CID 88270040
(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione
CID 89203481
(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione
CID 143334119
(3S,6S)-3-(cyclohex-2-en-1-ylmethyl)-6-ethenyl-3-ethylmorpholine-2,5-dione
CID 143575963
6-(2-Chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione
CID 143334097

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione?
The IUPAC name of (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione (CID 143334115) is (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione is CC([C@@H]1C=CCCC1)[C@]1(C)NC(=O)[C@H](CCCl)OC1=O.
What is the InChIKey of (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione?
The InChIKey is JAPWRRNNXHNWHU-DYCTTXIQSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-10(11-6-4-3-5-7-11)15(2)14(19)20-12(8-9-16)13(18)17-15/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,17,18)/t10?,11-,12+,15+/m1/s1.
What are the key properties of (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione?
(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione has a molecular weight of 299.80 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione is sourced from PubChem (CID 143334115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).