2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid

C17H26N2O3 — CID 151006315

IUPAC2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NOCc2ccccc2)CCCN1C(=O)O
InChIInChI=1S/C17H26N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-6,8-9,14-15,18H,7,10-12H2,1-3H3,(H,20,21)
InChIKeyLVDVJALQPCFMFF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.26
Rot. Bonds4

About 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid

2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid (PubChem CID 151006315) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid
PubChem CID151006315
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NOCc2ccccc2)CCCN1C(=O)O
InChIInChI=1S/C17H26N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-6,8-9,14-15,18H,7,10-12H2,1-3H3,(H,20,21)
InChIKeyLVDVJALQPCFMFF-UHFFFAOYSA-N
XLogP3.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-rel-Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 46884035
Phenylmethyl 3-amino-1-piperidinecarboxylate
CID 2756612
(S)-Benzyl 3-methylpiperazine-1-carboxylate
CID 7578289
(R)-1-Cbz-3-aminopiperidine
CID 1514177
Benzyl 2-(aminomethyl)piperidine-1-carboxylate
CID 2756487
Benzyl 3-aminopiperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750333
Benzyl (2S)-2-methylpiperazine-1-carboxylate
CID 40425199
Benzyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219856
Benzyl 2,5-diethylpiperazine-1-carboxylate
CID 53626293
Benzyl (3R)-3-methylpiperazine-1-carboxylate
CID 40424842
(2S,5R)-Benzyl 5-amino-2-methylpiperidine-1-carboxylate hydrochloride
CID 66670408
(3R,4R)-rel-Benzyl 3-amino-4-fluoropiperidine-1-carboxylate
CID 40152157

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid (CID 151006315) is 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid is CC(C)(C)C1C(NOCc2ccccc2)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid?
The InChIKey is LVDVJALQPCFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-6,8-9,14-15,18H,7,10-12H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid?
2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(phenylmethoxyamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 151006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).