(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one

C16H26ClNO3 — CID 163557698

IUPAC(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
SMILESCO[C@]1(C)[C@H](CCCl)C(=O)N[C@@]1(C)C(O)[C@H]1C=CCCC1
InChIInChI=1S/C16H26ClNO3/c1-15(13(19)11-7-5-4-6-8-11)16(2,21-3)12(9-10-17)14(20)18-15/h5,7,11-13,19H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12+,13?,15-,16+/m0/s1
InChIKeyFONSIPBVHHWJSA-RRYDCEEVSA-N
MW315.84 g/mol
LogP2.24
Rot. Bonds5

About (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one

(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one (PubChem CID 163557698) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
PubChem CID163557698
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
SMILESCO[C@]1(C)[C@H](CCCl)C(=O)N[C@@]1(C)C(O)[C@H]1C=CCCC1
InChIInChI=1S/C16H26ClNO3/c1-15(13(19)11-7-5-4-6-8-11)16(2,21-3)12(9-10-17)14(20)18-15/h5,7,11-13,19H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12+,13?,15-,16+/m0/s1
InChIKeyFONSIPBVHHWJSA-RRYDCEEVSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-4-hydroxy-4-methyl-3-propylpyrrolidin-2-one
CID 58995132
[(2S,3S,4R)-4-(2-chloroethyl)-2-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-methyl-5-oxopyrrolidin-3-yl] formate
CID 173213108
(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
(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 161300326
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl propanoate
CID 58975297

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one?
The IUPAC name of (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one (CID 163557698) is (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one?
The canonical SMILES for (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one is CO[C@]1(C)[C@H](CCCl)C(=O)N[C@@]1(C)C(O)[C@H]1C=CCCC1.
What is the InChIKey of (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one?
The InChIKey is FONSIPBVHHWJSA-RRYDCEEVSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-15(13(19)11-7-5-4-6-8-11)16(2,21-3)12(9-10-17)14(20)18-15/h5,7,11-13,19H,4,6,8-10H2,1-3H3,(H,18,20)/t11-,12+,13?,15-,16+/m0/s1.
What are the key properties of (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one?
(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one has a molecular weight of 315.84 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 163557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).