(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

C17H25FN2O2 — CID 68515222

IUPAC(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](F)[C@H](NCc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)15-14(18)13(9-10-20(15)16(21)22)19-11-12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3,(H,21,22)/t13-,14+,15?/m1/s1
InChIKeyDVBUYLXUBMACEP-GNXJLENFSA-N
MW308.40 g/mol
LogP3.28
Rot. Bonds3

About (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68515222) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
PubChem CID68515222
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](F)[C@H](NCc2ccccc2)CCN1C(=O)O
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)15-14(18)13(9-10-20(15)16(21)22)19-11-12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3,(H,21,22)/t13-,14+,15?/m1/s1
InChIKeyDVBUYLXUBMACEP-GNXJLENFSA-N
XLogP3.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
CID 90844660
(3R,4S)-4-(benzylamino)-3-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 67928795
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
trans-(1S,2R)-N-benzyl-2-tert-butylcyclopropan-1-amine
CID 174043100
2-(benzylamino)azepane-1-carboxylic acid
CID 69150253
2-[(1R,2S)-2-(benzylamino)cyclopropyl]acetic acid
CID 102492755
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 70049235
2-tert-butyl-3-(ethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 175489037
4-(benzylcarbamoyl)-2-tert-butylpiperazine-1-carboxylic acid
CID 141407714
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (CID 68515222) is (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](F)[C@H](NCc2ccccc2)CCN1C(=O)O.
What is the InChIKey of (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is DVBUYLXUBMACEP-GNXJLENFSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)15-14(18)13(9-10-20(15)16(21)22)19-11-12-7-5-4-6-8-12/h4-8,13-15,19H,9-11H2,1-3H3,(H,21,22)/t13-,14+,15?/m1/s1.
What are the key properties of (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68515222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).