(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H17ClN2O4 — CID 79000410

IUPAC(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyQFRPWWGGHFROGB-VXGBXAGGSA-N
MW312.75 g/mol
LogP1.41
Rot. Bonds3

About (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000410) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000410
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)cc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyQFRPWWGGHFROGB-VXGBXAGGSA-N
XLogP1.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
1-[furan-3-ylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61422268
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439623
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2S,4R)-1-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843043
3-[(4-chlorophenyl)methyl-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61415002
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61423779
4-hydroxy-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61203228
(2R,4R)-4-hydroxy-1-[methyl(2-pyridin-4-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79000392
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000410) is (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(Cc1ccc(Cl)cc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QFRPWWGGHFROGB-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).