[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid

C35H39N3O3 — CID 160569438

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid
SMILESC[C@@H]1CCNC1.N[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18N2O.C13H10O2.C5H11N/c18-16-10-11-19(12-16)17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5-2-3-6-4-5/h1-9,16H,10-12,18H2;1-9H,(H,14,15);5-6H,2-4H2,1H3/t16-;;5-/m1.1/s1
InChIKeyRAIXEUAGNYLXSC-QRFUGSOJSA-N
MW549.72 g/mol
LogP6.19
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid

[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid (PubChem CID 160569438) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid
PubChem CID160569438
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid
SMILESC[C@@H]1CCNC1.N[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18N2O.C13H10O2.C5H11N/c18-16-10-11-19(12-16)17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5-2-3-6-4-5/h1-9,16H,10-12,18H2;1-9H,(H,14,15);5-6H,2-4H2,1H3/t16-;;5-/m1.1/s1
InChIKeyRAIXEUAGNYLXSC-QRFUGSOJSA-N
XLogP6.19
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]-2-oxoethyl]carbamoyl]benzoic acid
CID 168280263
4-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxycarbonyl]benzoic acid
CID 168288249
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-[2-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecoxy]ethylcarbamoyl]benzoic acid
CID 168286177
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecanoic acid
CID 168291138
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10146848
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10233595
3-[[4-(ethylcarbamoyl)phenyl]-[(1R,5S)-8-(3-methylbut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzoic acid
CID 44395450
3-{3-[(4-Ethylcarbamoyl-phenyl)-phenyl-methylene]-8-aza-bicyclo[3.2.1]oct-8-ylmethyl}-benzoic acid
CID 44395678
methyl 4-[4-[methyl-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoate
CID 44415467

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid (CID 160569438) is [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid is C[C@@H]1CCNC1.N[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)C1.O=C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid?
The InChIKey is RAIXEUAGNYLXSC-QRFUGSOJSA-N. The full InChI is InChI=1S/C17H18N2O.C13H10O2.C5H11N/c18-16-10-11-19(12-16)17(20)15-8-6-14(7-9-15)13-4-2-1-3-5-13;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-5-2-3-6-4-5/h1-9,16H,10-12,18H2;1-9H,(H,14,15);5-6H,2-4H2,1H3/t16-;;5-/m1.1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid?
[(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid has a molecular weight of 549.72 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-(4-phenylphenyl)methanone;(3R)-3-methylpyrrolidine;4-phenylbenzoic acid is sourced from PubChem (CID 160569438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).