benzyl (3R)-3-anilinopyrrolidine-1-carboxylate

C18H20N2O2 — CID 171854263

IUPACbenzyl (3R)-3-anilinopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C18H20N2O2/c21-18(22-14-15-7-3-1-4-8-15)20-12-11-17(13-20)19-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-/m1/s1
InChIKeyNUPGDFAUPIAAIN-QGZVFWFLSA-N
MW296.37 g/mol
LogP3.51
Rot. Bonds4

About benzyl (3R)-3-anilinopyrrolidine-1-carboxylate

benzyl (3R)-3-anilinopyrrolidine-1-carboxylate (PubChem CID 171854263) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl (3R)-3-anilinopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-anilinopyrrolidine-1-carboxylate
PubChem CID171854263
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl (3R)-3-anilinopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C18H20N2O2/c21-18(22-14-15-7-3-1-4-8-15)20-12-11-17(13-20)19-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-/m1/s1
InChIKeyNUPGDFAUPIAAIN-QGZVFWFLSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-anilinopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-anilinopyrrolidine-1-carboxylate (CID 171854263) is benzyl (3R)-3-anilinopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-anilinopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-anilinopyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-anilinopyrrolidine-1-carboxylate?
The InChIKey is NUPGDFAUPIAAIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22-14-15-7-3-1-4-8-15)20-12-11-17(13-20)19-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-anilinopyrrolidine-1-carboxylate?
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-anilinopyrrolidine-1-carboxylate is sourced from PubChem (CID 171854263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).