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

C24H26N2O2 — CID 68913794

IUPAC(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2/c1-17(21-13-7-11-18-10-5-6-12-22(18)21)25-14-20-15-26(24(27)28)16-23(20)19-8-3-2-4-9-19/h2-13,17,20,23,25H,14-16H2,1H3,(H,27,28)/t17-,20+,23-/m1/s1
InChIKeyRPUUFKYLUUWPSH-DHJUGAMNSA-N
MW374.48 g/mol
LogP4.88
Rot. Bonds5

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

(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 68913794) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID68913794
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
SMILESC[C@@H](NC[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2/c1-17(21-13-7-11-18-10-5-6-12-22(18)21)25-14-20-15-26(24(27)28)16-23(20)19-8-3-2-4-9-19/h2-13,17,20,23,25H,14-16H2,1H3,(H,27,28)/t17-,20+,23-/m1/s1
InChIKeyRPUUFKYLUUWPSH-DHJUGAMNSA-N
XLogP4.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
CID 68916594
(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 68915998
ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
CID 68914376
2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
CID 68910452
3-methoxy-4-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzoic acid
CID 68909896
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
CID 68912107
(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59178634
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 68913856

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid (CID 68913794) is (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid is C[C@@H](NC[C@H]1CN(C(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is RPUUFKYLUUWPSH-DHJUGAMNSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-17(21-13-7-11-18-10-5-6-12-22(18)21)25-14-20-15-26(24(27)28)16-23(20)19-8-3-2-4-9-19/h2-13,17,20,23,25H,14-16H2,1H3,(H,27,28)/t17-,20+,23-/m1/s1.
What are the key properties of (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid?
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68913794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).