methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

C18H24ClN3O4 — CID 154984803

IUPACmethyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C18H24ClN3O4/c1-11(2)15(16(23)22-10-6-9-14(22)17(24)26-3)21-18(25)20-13-8-5-4-7-12(13)19/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H2,20,21,25)/t14-,15?/m0/s1
InChIKeyQUDRCBKJJSLOMV-MLCCFXAWSA-N
MW381.86 g/mol
LogP2.65
Rot. Bonds5

About methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 154984803) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID154984803
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Namemethyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C18H24ClN3O4/c1-11(2)15(16(23)22-10-6-9-14(22)17(24)26-3)21-18(25)20-13-8-5-4-7-12(13)19/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H2,20,21,25)/t14-,15?/m0/s1
InChIKeyQUDRCBKJJSLOMV-MLCCFXAWSA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
methyl (2S)-1-[(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 155418076
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55421281
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
methyl 1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535683

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 154984803) is methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)Nc1ccccc1Cl)C(C)C.
What is the InChIKey of methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QUDRCBKJJSLOMV-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-11(2)15(16(23)22-10-6-9-14(22)17(24)26-3)21-18(25)20-13-8-5-4-7-12(13)19/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H2,20,21,25)/t14-,15?/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(2-chlorophenyl)carbamoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154984803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).