benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate

C29H30N2O3 — CID 69272695

IUPACbenzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O3/c1-20-18-24(28(32)30-25-14-15-25)13-16-26(20)22-9-11-23(12-10-22)27-8-5-17-31(27)29(33)34-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,16,18,25,27H,5,8,14-15,17,19H2,1H3,(H,30,32)
InChIKeyDMCSWQPIILTEOX-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.03
Rot. Bonds6

About benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate

benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 69272695) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID69272695
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Namebenzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H30N2O3/c1-20-18-24(28(32)30-25-14-15-25)13-16-26(20)22-9-11-23(12-10-22)27-8-5-17-31(27)29(33)34-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,16,18,25,27H,5,8,14-15,17,19H2,1H3,(H,30,32)
InChIKeyDMCSWQPIILTEOX-UHFFFAOYSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25264825
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
CID 59222264
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
benzyl 2-(4-methyl-6-piperidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102543168
benzyl 2-[[5-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582846
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994
benzyl (2S)-4-cyclobutylidene-2-(4-methylphenyl)piperidine-1-carboxylate
CID 172515472
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate (CID 69272695) is benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate is Cc1cc(C(=O)NC2CC2)ccc1-c1ccc(C2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is DMCSWQPIILTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-20-18-24(28(32)30-25-14-15-25)13-16-26(20)22-9-11-23(12-10-22)27-8-5-17-31(27)29(33)34-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,16,18,25,27H,5,8,14-15,17,19H2,1H3,(H,30,32).
What are the key properties of benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate?
benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69272695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).