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

C14H20ClNO3 — CID 143334119

IUPAC(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione
SMILESC[C@@]1(C[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C14H20ClNO3/c1-14(9-10-5-3-2-4-6-10)13(18)19-11(7-8-15)12(17)16-14/h3,5,10-11H,2,4,6-9H2,1H3,(H,16,17)/t10-,11+,14+/m1/s1
InChIKeyIMAFSKHJEHSWCX-SUNKGSAMSA-N
MW285.77 g/mol
LogP2.16
Rot. Bonds4

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

(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione (PubChem CID 143334119) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione
PubChem CID143334119
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione
SMILESC[C@@]1(C[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C14H20ClNO3/c1-14(9-10-5-3-2-4-6-10)13(18)19-11(7-8-15)12(17)16-14/h3,5,10-11H,2,4,6-9H2,1H3,(H,16,17)/t10-,11+,14+/m1/s1
InChIKeyIMAFSKHJEHSWCX-SUNKGSAMSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.16
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-[[(1R)-cyclohex-2-en-1-yl]methyl]-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
(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione
CID 89203481
6-(2-Chloroethyl)-3-(cyclohex-2-en-1-ylmethyl)-3-methyl-1,4-oxazepane-2,5-dione;ethane
CID 143334096
(3S,6S)-6-(2-chloroethyl)-3-[1-[(1S)-cyclohex-2-en-1-yl]ethyl]-3-methylmorpholine-2,5-dione
CID 143334115
(3S,6S)-3-(cyclohex-2-en-1-ylmethyl)-6-ethenyl-3-ethylmorpholine-2,5-dione
CID 143575963
3-(Cyclohex-2-en-1-ylmethyl)-6-(2-hydroxyethyl)-3-methylmorpholine-2,5-dione
CID 143895277
4-chloro-N-(4-cyclohex-2-en-1-yl-2-methyl-1-oxobutan-2-yl)-2-methoxybutanamide
CID 143139714
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-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione?
The IUPAC name of (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione (CID 143334119) is (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione is C[C@@]1(C[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O.
What is the InChIKey of (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione?
The InChIKey is IMAFSKHJEHSWCX-SUNKGSAMSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-14(9-10-5-3-2-4-6-10)13(18)19-11(7-8-15)12(17)16-14/h3,5,10-11H,2,4,6-9H2,1H3,(H,16,17)/t10-,11+,14+/m1/s1.
What are the key properties of (3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione?
(3S,6S)-6-(2-chloroethyl)-3-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione has a molecular weight of 285.77 g/mol, XLogP of 2.16, 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-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-methylmorpholine-2,5-dione is sourced from PubChem (CID 143334119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).