benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C21H24N2O4 — CID 3581221

IUPACbenzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C21H24N2O4/c1-14-8-9-17(10-15(14)2)22-20(25)19-11-18(24)12-23(19)21(26)27-13-16-6-4-3-5-7-16/h3-10,18-19,24H,11-13H2,1-2H3,(H,22,25)
InChIKeySMTIULJHVUUDNK-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.01
Rot. Bonds4

About benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 3581221) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID3581221
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namebenzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C21H24N2O4/c1-14-8-9-17(10-15(14)2)22-20(25)19-11-18(24)12-23(19)21(26)27-13-16-6-4-3-5-7-16/h3-10,18-19,24H,11-13H2,1-2H3,(H,22,25)
InChIKeySMTIULJHVUUDNK-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 2-[(2,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 563102
N-(3,4-dimethylphenyl)-2-[(phenylmethoxy)carbonylamino]acetamide
CID 824286
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-methoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-methoxy-pyrrolidine-1-carboxylate
CID 15979144
benzyl (2S,4R)-2-[[4-[(E)-2-[4-[[(2S,4R)-1-benzyloxycarbonyl-4-ethoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-ethoxy-pyrrolidine-1-carboxylate
CID 15979145
benzyl (2S,4R)-2-[[4-[(E)-2-[4-[[(2S,4R)-1-benzyloxycarbonyl-4-methoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-methoxy-pyrrolidine-1-carboxylate
CID 15979146
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-ethoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-ethoxy-pyrrolidine-1-carboxylate
CID 15979147
benzyl (2S,4R)-2-[[4-[(E)-2-[4-[[(2S,4R)-1-benzyloxycarbonyl-4-hydroxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carboxylate
CID 15980716
benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58768611
Phenyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 590107
Benzyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4234707
(S)-2-((3S,5R)-5-Acetoxy-1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenyl-butyric acid
CID 10049613

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 3581221) is benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CC(O)CN2C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is SMTIULJHVUUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-8-9-17(10-15(14)2)22-20(25)19-11-18(24)12-23(19)21(26)27-13-16-6-4-3-5-7-16/h3-10,18-19,24H,11-13H2,1-2H3,(H,22,25).
What are the key properties of benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 3581221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).