benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate

C29H30N2O3 — CID 59222264

IUPACbenzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1cccc(-c2ccc([C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1)NC1CC1
InChIInChI=1S/C29H30N2O3/c32-28(30-26-15-16-26)19-22-8-4-9-25(18-22)23-11-13-24(14-12-23)27-10-5-17-31(27)29(33)34-20-21-6-2-1-3-7-21/h1-4,6-9,11-14,18,26-27H,5,10,15-17,19-20H2,(H,30,32)/t27-/m0/s1
InChIKeyREMAZAQODZEGAJ-MHZLTWQESA-N
MW454.57 g/mol
LogP5.65
Rot. Bonds7

About benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 59222264) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID59222264
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Namebenzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1cccc(-c2ccc([C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1)NC1CC1
InChIInChI=1S/C29H30N2O3/c32-28(30-26-15-16-26)19-22-8-4-9-25(18-22)23-11-13-24(14-12-23)27-10-5-17-31(27)29(33)34-20-21-6-2-1-3-7-21/h1-4,6-9,11-14,18,26-27H,5,10,15-17,19-20H2,(H,30,32)/t27-/m0/s1
InChIKeyREMAZAQODZEGAJ-MHZLTWQESA-N
XLogP5.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[4-[4-(cyclopropylcarbamoyl)-2-methylphenyl]phenyl]pyrrolidine-1-carboxylate
CID 69272695
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate (CID 59222264) is benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate is O=C(Cc1cccc(-c2ccc([C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1)NC1CC1.
What is the InChIKey of benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is REMAZAQODZEGAJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N2O3/c32-28(30-26-15-16-26)19-22-8-4-9-25(18-22)23-11-13-24(14-12-23)27-10-5-17-31(27)29(33)34-20-21-6-2-1-3-7-21/h1-4,6-9,11-14,18,26-27H,5,10,15-17,19-20H2,(H,30,32)/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59222264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).