1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate

C17H24N2O5 — CID 174753126

IUPAC1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate
SMILESCC(CO)C1(C(=O)OCc2ccccc2)CCCN(C(=O)ON)C1
InChIInChI=1S/C17H24N2O5/c1-13(10-20)17(8-5-9-19(12-17)16(22)24-18)15(21)23-11-14-6-3-2-4-7-14/h2-4,6-7,13,20H,5,8-12,18H2,1H3
InChIKeyIOETWCHUTINUEE-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.45
Rot. Bonds5

About 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate

1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate (PubChem CID 174753126) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate
PubChem CID174753126
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate
SMILESCC(CO)C1(C(=O)OCc2ccccc2)CCCN(C(=O)ON)C1
InChIInChI=1S/C17H24N2O5/c1-13(10-20)17(8-5-9-19(12-17)16(22)24-18)15(21)23-11-14-6-3-2-4-7-14/h2-4,6-7,13,20H,5,8-12,18H2,1H3
InChIKeyIOETWCHUTINUEE-UHFFFAOYSA-N
XLogP1.45
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate (CID 174753126) is 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate is CC(CO)C1(C(=O)OCc2ccccc2)CCCN(C(=O)ON)C1.
What is the InChIKey of 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate?
The InChIKey is IOETWCHUTINUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-13(10-20)17(8-5-9-19(12-17)16(22)24-18)15(21)23-11-14-6-3-2-4-7-14/h2-4,6-7,13,20H,5,8-12,18H2,1H3.
What are the key properties of 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate?
1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 174753126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).