benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate

C22H21N3O3 — CID 127035496

IUPACbenzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O3/c23-19-13-18(19)16-8-10-17(11-9-16)24-21(26)20-7-4-12-25(20)22(27)28-14-15-5-2-1-3-6-15/h1-12,18-19H,13-14,23H2,(H,24,26)/t18-,19+/m0/s1
InChIKeyYXTYPKDXCRBOFD-RBUKOAKNSA-N
MW375.43 g/mol
LogP3.74
Rot. Bonds5

About benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate

benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate (PubChem CID 127035496) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
PubChem CID127035496
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3O3/c23-19-13-18(19)16-8-10-17(11-9-16)24-21(26)20-7-4-12-25(20)22(27)28-14-15-5-2-1-3-6-15/h1-12,18-19H,13-14,23H2,(H,24,26)/t18-,19+/m0/s1
InChIKeyYXTYPKDXCRBOFD-RBUKOAKNSA-N
XLogP3.74
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
CID 127035509
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 123542360
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
CID 54577513

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate (CID 127035496) is benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate is N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccn2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate?
The InChIKey is YXTYPKDXCRBOFD-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-19-13-18(19)16-8-10-17(11-9-16)24-21(26)20-7-4-12-25(20)22(27)28-14-15-5-2-1-3-6-15/h1-12,18-19H,13-14,23H2,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate?
benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate is sourced from PubChem (CID 127035496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).