1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C14H17ClN2O3 — CID 122015572

IUPAC1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-9(11-4-2-3-5-12(11)15)16-14(20)17-7-6-10(8-17)13(18)19/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,10?/m0/s1
InChIKeyZJOZLHOVKRAWMW-RGURZIINSA-N
MW296.75 g/mol
LogP2.52
Rot. Bonds3

About 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122015572) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122015572
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-9(11-4-2-3-5-12(11)15)16-14(20)17-7-6-10(8-17)13(18)19/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,10?/m0/s1
InChIKeyZJOZLHOVKRAWMW-RGURZIINSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720419
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
(2R)-1-[1-(2-chlorophenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922688
N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122015572) is 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1CCC(C(=O)O)C1)c1ccccc1Cl.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZJOZLHOVKRAWMW-RGURZIINSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9(11-4-2-3-5-12(11)15)16-14(20)17-7-6-10(8-17)13(18)19/h2-5,9-10H,6-8H2,1H3,(H,16,20)(H,18,19)/t9-,10?/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).