benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate

C14H20N2O3 — CID 155921089

IUPACbenzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESN[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CO
InChIInChI=1S/C14H20N2O3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,15H2/t12-,13+/m0/s1
InChIKeyFFGMZFXMCXZRDH-QWHCGFSZSA-N
MW264.32 g/mol
LogP0.96
Rot. Bonds3

About benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate

benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 155921089) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID155921089
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namebenzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESN[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CO
InChIInChI=1S/C14H20N2O3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,15H2/t12-,13+/m0/s1
InChIKeyFFGMZFXMCXZRDH-QWHCGFSZSA-N
XLogP0.96
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 169209620
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-bromo-3-(bromomethyl)piperidine-1-carboxylate
CID 130960902
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate (CID 155921089) is benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate is N[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1CO.
What is the InChIKey of benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is FFGMZFXMCXZRDH-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-13-8-16(7-6-12(13)9-17)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,15H2/t12-,13+/m0/s1.
What are the key properties of benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate?
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 155921089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).