methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate

C12H23NO3 — CID 129493249

IUPACmethyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCC(C)C)CC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-9(2)4-6-13-7-5-11(14)10(8-13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyITROJPKQKNFTBV-MNOVXSKESA-N
MW229.32 g/mol
LogP0.89
Rot. Bonds4

About methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate

methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate (PubChem CID 129493249) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate
PubChem CID129493249
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCC(C)C)CC[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-9(2)4-6-13-7-5-11(14)10(8-13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyITROJPKQKNFTBV-MNOVXSKESA-N
XLogP0.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-butyl-4-hydroxypiperidine-3-carboxylate
CID 121199616
methyl (3R,4S)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492978
methyl (3R,4R)-4-hydroxy-1-(3-methoxypropyl)piperidine-3-carboxylate
CID 129492975
methyl (3S,4S)-1-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 129493931
methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
CID 21150450
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl 1-(4-methylpentyl)piperidine-4-carboxylate
CID 83161732
methyl N-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]carbamate
CID 157028689
methyl 1-methyl-3-(2-methylpropyl)piperidine-4-carboxylate
CID 105467059
methyl (3S,4R)-1-(4,4-dimethoxybutyl)-4-methoxypiperidine-3-carboxylate
CID 70459867
[1-(3-methylbutyl)pyrrolidin-3-yl] carbamate
CID 174922381

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate (CID 129493249) is methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate is COC(=O)[C@@H]1CN(CCC(C)C)CC[C@@H]1O.
What is the InChIKey of methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate?
The InChIKey is ITROJPKQKNFTBV-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)4-6-13-7-5-11(14)10(8-13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate?
methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate is sourced from PubChem (CID 129493249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).