benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate

C18H20N2O2 — CID 84818132

IUPACbenzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
SMILESNc1cccc(C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H20N2O2/c19-16-9-4-8-15(12-16)17-10-5-11-20(17)18(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13,19H2
InChIKeyGRCWAZKMDBTVCI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.74
Rot. Bonds3

About benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate

benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate (PubChem CID 84818132) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
PubChem CID84818132
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
SMILESNc1cccc(C2CCCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H20N2O2/c19-16-9-4-8-15(12-16)17-10-5-11-20(17)18(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13,19H2
InChIKeyGRCWAZKMDBTVCI-UHFFFAOYSA-N
XLogP3.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl 2-(1-benzylpyridin-1-ium-3-yl)piperidine-1-carboxylate
CID 102054099
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-[4-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]phenyl]pyrrolidine-1-carboxylate
CID 59222264
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
CID 67767224
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate (CID 84818132) is benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate is Nc1cccc(C2CCCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate?
The InChIKey is GRCWAZKMDBTVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-16-9-4-8-15(12-16)17-10-5-11-20(17)18(21)22-13-14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13,19H2.
What are the key properties of benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 84818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).