(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid

C21H26N2O3 — CID 70048023

IUPAC(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)O)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-26-20-16-22(21(24)25)13-12-19(20)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,24,25)/t19-,20+/m0/s1
InChIKeyMTVZLXIODFUXIP-VQTJNVASSA-N
MW354.45 g/mol
LogP3.46
Rot. Bonds6

About (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid

(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid (PubChem CID 70048023) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
PubChem CID70048023
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)O)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-26-20-16-22(21(24)25)13-12-19(20)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,24,25)/t19-,20+/m0/s1
InChIKeyMTVZLXIODFUXIP-VQTJNVASSA-N
XLogP3.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine
CID 163691517
4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
[2-[2-[4-(dibenzylamino)-3-methoxypiperidin-1-yl]ethyl]phenyl] hydrogen carbonate
CID 19994881
4-[(dibenzylamino)methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 69055536
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
3-methoxy-4-(2-methylphenyl)piperidine-1-carboxylic acid
CID 23157065
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
(3S,4R)-4-[(2-hydroxy-1-phenylethyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 22877802
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid (CID 70048023) is (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid is CO[C@@H]1CN(C(=O)O)CC[C@@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid?
The InChIKey is MTVZLXIODFUXIP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20-16-22(21(24)25)13-12-19(20)23(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,24,25)/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid?
(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 70048023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).