2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate

C31H30N2O4 — CID 121411230

IUPAC2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC[C@@H]1CCCN1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H20N2O2.C13H10O2/c21-18(22-13-15-9-6-12-19-15)20-17-11-5-4-10-16(17)14-7-2-1-3-8-14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,20,21);1-9H,(H,14,15)/t15-;/m0./s1
InChIKeySVBUKIODKAWVFM-RSAXXLAASA-N
MW494.59 g/mol
LogP6.71
Rot. Bonds6

About 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate

2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate (PubChem CID 121411230) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate
PubChem CID121411230
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC[C@@H]1CCCN1.O=C(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C18H20N2O2.C13H10O2/c21-18(22-13-15-9-6-12-19-15)20-17-11-5-4-10-16(17)14-7-2-1-3-8-14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,20,21);1-9H,(H,14,15)/t15-;/m0./s1
InChIKeySVBUKIODKAWVFM-RSAXXLAASA-N
XLogP6.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-2-ylmethyl N-(2-phenylphenyl)carbamate
CID 163634504
pyrrolidin-2-ylmethyl N-(2-fluorophenyl)carbamate
CID 79337811
piperidin-2-ylmethyl N-(2-methoxyphenyl)carbamate
CID 79337607
N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 18072250
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-[2-(4-phenylphenyl)phenyl]carbamate
CID 69311024
pyrrolidin-2-ylmethyl N-(2,5-dichlorophenyl)carbamate
CID 79338111
(2S)-2-[(2-phenylphenoxy)methyl]pyrrolidine
CID 28750068
2-(4-pyrrolidin-2-ylphenyl)benzoic acid
CID 110162717
N-(2-phenylphenyl)piperidine-2-carboxamide
CID 18072559
9H-fluoren-9-ylmethyl N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate;hydrochloride
CID 122705893
3-azabicyclo[3.1.0]hexan-6-ylmethyl N-(2-phenylphenyl)carbamate;2,3-dihydroxybutanedioic acid
CID 15983390

Frequently Asked Questions

What is the IUPAC name of 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate?
The IUPAC name of 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate (CID 121411230) is 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate.
What is the SMILES notation for 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate?
The canonical SMILES for 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC[C@@H]1CCCN1.O=C(O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate?
The InChIKey is SVBUKIODKAWVFM-RSAXXLAASA-N. The full InChI is InChI=1S/C18H20N2O2.C13H10O2/c21-18(22-13-15-9-6-12-19-15)20-17-11-5-4-10-16(17)14-7-2-1-3-8-14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,20,21);1-9H,(H,14,15)/t15-;/m0./s1.
What are the key properties of 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate?
2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate has a molecular weight of 494.59 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbenzoic acid;[(2S)-pyrrolidin-2-yl]methyl N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 121411230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).