(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

C16H20ClNO3 — CID 129447461

IUPAC(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC[C@@H]1[C@@H]1COCC[C@H]1O
InChIInChI=1S/C16H20ClNO3/c17-12-5-3-11(4-6-12)16(20)18-8-1-2-14(18)13-10-21-9-7-15(13)19/h3-6,13-15,19H,1-2,7-10H2/t13-,14+,15+/m0/s1
InChIKeyNVEPRKAKPAWWJJ-RRFJBIMHSA-N
MW309.79 g/mol
LogP2.34
Rot. Bonds2

About (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129447461) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129447461
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC[C@@H]1[C@@H]1COCC[C@H]1O
InChIInChI=1S/C16H20ClNO3/c17-12-5-3-11(4-6-12)16(20)18-8-1-2-14(18)13-10-21-9-7-15(13)19/h3-6,13-15,19H,1-2,7-10H2/t13-,14+,15+/m0/s1
InChIKeyNVEPRKAKPAWWJJ-RRFJBIMHSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447336
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447339
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349773
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 128964038
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129349691
2-(2-chloro-6-fluorophenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 128965093

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (CID 129447461) is (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC[C@@H]1[C@@H]1COCC[C@H]1O.
What is the InChIKey of (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NVEPRKAKPAWWJJ-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-12-5-3-11(4-6-12)16(20)18-8-1-2-14(18)13-10-21-9-7-15(13)19/h3-6,13-15,19H,1-2,7-10H2/t13-,14+,15+/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 309.79 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129447461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).