(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C16H18ClN3O4 — CID 120953519

IUPAC(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(N3CCNC3=O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClN3O4/c1-9-7-19(8-11(9)15(22)23)14(21)10-2-3-12(17)13(6-10)20-5-4-18-16(20)24/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,24)(H,22,23)/t9-,11-/m1/s1
InChIKeyYGMWKHRFAZTUTH-MWLCHTKSSA-N
MW351.79 g/mol
LogP1.66
Rot. Bonds3

About (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953519) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953519
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(N3CCNC3=O)c2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18ClN3O4/c1-9-7-19(8-11(9)15(22)23)14(21)10-2-3-12(17)13(6-10)20-5-4-18-16(20)24/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,24)(H,22,23)/t9-,11-/m1/s1
InChIKeyYGMWKHRFAZTUTH-MWLCHTKSSA-N
XLogP1.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
2-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-cyclopropylamino]acetic acid
CID 119195439
1-[5-(3,5-dimethylpiperazine-1-carbonyl)-2-methoxyphenyl]imidazolidin-2-one
CID 122147915
1-[5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-2-chlorophenyl]imidazolidin-2-one;hydrochloride
CID 119663507
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
2-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]butanoic acid
CID 119224117
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
4-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]-4-methylpentanoic acid
CID 119204560
N-[(2S)-1-aminopropan-2-yl]-4-chloro-3-(2-oxoimidazolidin-1-yl)benzamide
CID 120505177

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953519) is (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(Cl)c(N3CCNC3=O)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YGMWKHRFAZTUTH-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-7-19(8-11(9)15(22)23)14(21)10-2-3-12(17)13(6-10)20-5-4-18-16(20)24/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,18,24)(H,22,23)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 351.79 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).