benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate

C16H24N2O3 — CID 154447907

IUPACbenzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
SMILESNC(O)C(CN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c17-15(19)14(11-18-9-5-2-6-10-18)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2
InChIKeyDOHHXHNNUBXJQJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.11
Rot. Bonds6

About benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate

benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate (PubChem CID 154447907) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
PubChem CID154447907
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
SMILESNC(O)C(CN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c17-15(19)14(11-18-9-5-2-6-10-18)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2
InChIKeyDOHHXHNNUBXJQJ-UHFFFAOYSA-N
XLogP1.11
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
CID 173217960
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
CID 24754448
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate?
The IUPAC name of benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate (CID 154447907) is benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate?
The canonical SMILES for benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate is NC(O)C(CN1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate?
The InChIKey is DOHHXHNNUBXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-15(19)14(11-18-9-5-2-6-10-18)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2.
What are the key properties of benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate?
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate has a molecular weight of 292.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate is sourced from PubChem (CID 154447907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).