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

C32H32N2O5 — CID 68909896

IUPAC3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(=O)N1C[C@@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H32N2O5/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-34(20-28(25)23-9-4-3-5-10-23)32(37)39-29-16-15-24(31(35)36)17-30(29)38-2/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,35,36)/t21-,25-,28-/m1/s1
InChIKeyOTTACIPXSPRKSA-LFGPKHSOSA-N
MW524.62 g/mol
LogP6.11
Rot. Bonds8

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

3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid (PubChem CID 68909896) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
PubChem CID68909896
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC(=O)N1C[C@@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H32N2O5/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-34(20-28(25)23-9-4-3-5-10-23)32(37)39-29-16-15-24(31(35)36)17-30(29)38-2/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,35,36)/t21-,25-,28-/m1/s1
InChIKeyOTTACIPXSPRKSA-LFGPKHSOSA-N
XLogP6.11
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894
ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid
CID 91130310
3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid;hydrochloride
CID 68910423
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
CID 68916594
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
CID 68910452
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59178652
3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
CID 91183060
ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
CID 68914376
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The IUPAC name of 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid (CID 68909896) is 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid.
What is the SMILES notation for 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The canonical SMILES for 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid is COc1cc(C(=O)O)ccc1OC(=O)N1C[C@@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1.
What is the InChIKey of 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
The InChIKey is OTTACIPXSPRKSA-LFGPKHSOSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-34(20-28(25)23-9-4-3-5-10-23)32(37)39-29-16-15-24(31(35)36)17-30(29)38-2/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,35,36)/t21-,25-,28-/m1/s1.
What are the key properties of 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid?
3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid has a molecular weight of 524.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid is sourced from PubChem (CID 68909896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).