benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate

C14H19NO5 — CID 42638861

IUPACbenzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO5/c1-19-12-8-15(7-11(16)13(12)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,16-17H,7-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeySJUGJTCFMQPOKM-YNEHKIRRSA-N
MW281.31 g/mol
LogP0.38
Rot. Bonds3

About benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate

benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate (PubChem CID 42638861) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
PubChem CID42638861
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namebenzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO5/c1-19-12-8-15(7-11(16)13(12)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,16-17H,7-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeySJUGJTCFMQPOKM-YNEHKIRRSA-N
XLogP0.38
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate (CID 42638861) is benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate is CO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](O)[C@H]1O.
What is the InChIKey of benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate?
The InChIKey is SJUGJTCFMQPOKM-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H19NO5/c1-19-12-8-15(7-11(16)13(12)17)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-13,16-17H,7-9H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate?
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 42638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).