methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate

C8H15NO3 — CID 21150450

IUPACmethyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@@H]1O
InChIInChI=1S/C8H15NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyNNCYQJJMEIPJOH-BQBZGAKWSA-N
MW173.21 g/mol
LogP-0.53
Rot. Bonds1

About methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate

methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate (PubChem CID 21150450) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
PubChem CID21150450
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@@H]1O
InChIInChI=1S/C8H15NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyNNCYQJJMEIPJOH-BQBZGAKWSA-N
XLogP-0.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-1-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 129493931
methyl 1-methyl-3-(2-methylpropyl)piperidine-4-carboxylate
CID 105467059
methyl 1-butyl-4-hydroxypiperidine-3-carboxylate
CID 121199616
methyl (3R,4S)-4-hydroxy-1-(3-methylbutyl)piperidine-3-carboxylate
CID 129493249
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 (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate
CID 14063145
methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
CID 143099801
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (1R,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 130875347

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate (CID 21150450) is methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate is COC(=O)[C@H]1CN(C)CC[C@@H]1O.
What is the InChIKey of methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate?
The InChIKey is NNCYQJJMEIPJOH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate?
methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate has a molecular weight of 173.21 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 21150450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).