methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate

C19H18ClNO3 — CID 10088836

IUPACmethyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccc(Cl)cc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17-11-15(13-7-9-16(20)10-8-13)12-21(17)18(22)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3/t15-,17-/m1/s1
InChIKeyJIZMXEMEXIXBLY-NVXWUHKLSA-N
MW343.81 g/mol
LogP3.51
Rot. Bonds3

About methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate

methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate (PubChem CID 10088836) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate
PubChem CID10088836
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namemethyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccc(Cl)cc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-24-19(23)17-11-15(13-7-9-16(20)10-8-13)12-21(17)18(22)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3/t15-,17-/m1/s1
InChIKeyJIZMXEMEXIXBLY-NVXWUHKLSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
4-(4-chlorophenyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 44572104
3-(4-Chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 5100362
(2S,5R)-5-(2-chlorophenyl)-1-(2''-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257224
(2S,5R)-5-(2-chlorophenyl)-1-(4''-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257227
(2S,5R)-5-(2-chlorophenyl)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 67255474
(2S,5R)-1-(4-benzylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67255937
(2S,5R)-5-(2-chlorophenyl)-1-(2''-isopropyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256516
(2S,5R)-5-(2-chlorophenyl)-1-(3''-methyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257137
(2S,5R)-1-([1,1''-biphenyl]-4-carbonyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67260263
(2S,5R)-1-(4''-chloro-[1,1''-biphenyl]-4-carbonyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67260495
(2S,5R)-5-(2-chlorophenyl)-1-(4''-propyl-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67261816

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate (CID 10088836) is methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](c2ccc(Cl)cc2)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is JIZMXEMEXIXBLY-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-24-19(23)17-11-15(13-7-9-16(20)10-8-13)12-21(17)18(22)14-5-3-2-4-6-14/h2-10,15,17H,11-12H2,1H3/t15-,17-/m1/s1.
What are the key properties of methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate?
methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-benzoyl-4-(4-chlorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10088836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).