(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid

C16H23FN2O3 — CID 141335283

IUPAC(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NCc2ccccc2)[C@H](OCCCF)C1
InChIInChI=1S/C16H23FN2O3/c17-8-4-10-22-15-12-19(16(20)21)9-7-14(15)18-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18H,4,7-12H2,(H,20,21)/t14-,15+/m0/s1
InChIKeyKGBUDYOIPTWIPE-LSDHHAIUSA-N
MW310.37 g/mol
LogP2.27
Rot. Bonds7

About (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid

(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid (PubChem CID 141335283) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid
PubChem CID141335283
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NCc2ccccc2)[C@H](OCCCF)C1
InChIInChI=1S/C16H23FN2O3/c17-8-4-10-22-15-12-19(16(20)21)9-7-14(15)18-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18H,4,7-12H2,(H,20,21)/t14-,15+/m0/s1
InChIKeyKGBUDYOIPTWIPE-LSDHHAIUSA-N
XLogP2.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(benzylamino)-3-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 67928795
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
CID 90844660
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
3-(benzylsulfamoyl)pyrrolidine-1-carboxylic acid
CID 69113749
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
(3R,4S)-4-(dibenzylamino)-3-methoxypiperidine-1-carboxylic acid
CID 70048023
[1-benzyl-3-(benzylamino)pyrrolidin-2-yl]methanol
CID 85281487

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid (CID 141335283) is (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid is O=C(O)N1CC[C@H](NCc2ccccc2)[C@H](OCCCF)C1.
What is the InChIKey of (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid?
The InChIKey is KGBUDYOIPTWIPE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23FN2O3/c17-8-4-10-22-15-12-19(16(20)21)9-7-14(15)18-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,18H,4,7-12H2,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid?
(3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid has a molecular weight of 310.37 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(benzylamino)-3-(3-fluoropropoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 141335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).