[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone

C13H17NO5 — CID 56900540

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](O)[C@@H](O)C2)cc1O
InChIInChI=1S/C13H17NO5/c1-19-12-3-2-8(6-10(12)16)13(18)14-5-4-9(15)11(17)7-14/h2-3,6,9,11,15-17H,4-5,7H2,1H3/t9-,11-/m0/s1
InChIKeySADPVVPUWGTERB-ONGXEEELSA-N
MW267.28 g/mol
LogP-0.03
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone (PubChem CID 56900540) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
PubChem CID56900540
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](O)[C@@H](O)C2)cc1O
InChIInChI=1S/C13H17NO5/c1-19-12-3-2-8(6-10(12)16)13(18)14-5-4-9(15)11(17)7-14/h2-3,6,9,11,15-17H,4-5,7H2,1H3/t9-,11-/m0/s1
InChIKeySADPVVPUWGTERB-ONGXEEELSA-N
XLogP-0.03
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
2-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]acetamide
CID 79672061
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
(4-ethyl-3-methylpiperazin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79726610
[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 114500880
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79673450

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone (CID 56900540) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CC[C@H](O)[C@@H](O)C2)cc1O.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is SADPVVPUWGTERB-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-12-3-2-8(6-10(12)16)13(18)14-5-4-9(15)11(17)7-14/h2-3,6,9,11,15-17H,4-5,7H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 267.28 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 56900540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).