4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid

C31H30N2O4 — CID 15605151

IUPAC4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)Oc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C31H30N2O4/c1-21(27-13-7-11-22-10-5-6-12-28(22)27)32-18-25-19-33(20-29(25)23-8-3-2-4-9-23)31(36)37-26-16-14-24(15-17-26)30(34)35/h2-17,21,25,29,32H,18-20H2,1H3,(H,34,35)/t21-,25+,29-/m1/s1
InChIKeyBJFBVTUZMDZDML-ZCAZLTSLSA-N
MW494.59 g/mol
LogP6.10
Rot. Bonds7

About 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid

4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid (PubChem CID 15605151) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
PubChem CID15605151
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)Oc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C31H30N2O4/c1-21(27-13-7-11-22-10-5-6-12-28(22)27)32-18-25-19-33(20-29(25)23-8-3-2-4-9-23)31(36)37-26-16-14-24(15-17-26)30(34)35/h2-17,21,25,29,32H,18-20H2,1H3,(H,34,35)/t21-,25+,29-/m1/s1
InChIKeyBJFBVTUZMDZDML-ZCAZLTSLSA-N
XLogP6.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The IUPAC name of 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid (CID 15605151) is 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid.
What is the SMILES notation for 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The canonical SMILES for 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid is C[C@@H](NC[C@H]1CN(C(=O)Oc2ccc(C(=O)O)cc2)C[C@@H]1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The InChIKey is BJFBVTUZMDZDML-ZCAZLTSLSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-21(27-13-7-11-22-10-5-6-12-28(22)27)32-18-25-19-33(20-29(25)23-8-3-2-4-9-23)31(36)37-26-16-14-24(15-17-26)30(34)35/h2-17,21,25,29,32H,18-20H2,1H3,(H,34,35)/t21-,25+,29-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid has a molecular weight of 494.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid is sourced from PubChem (CID 15605151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).