(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide

C11H20F2N2O3 — CID 51357033

IUPAC(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C11H20F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18)/t7-,8+,9+/m0/s1
InChIKeyYBUDTNMIGIZUCI-DJLDLDEBSA-N
MW266.29 g/mol
LogP0.41
Rot. Bonds4

About (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide

(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide (PubChem CID 51357033) has the molecular formula C11H20F2N2O3 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
PubChem CID51357033
Molecular FormulaC11H20F2N2O3
Molecular Weight266.29 g/mol
Exact Mass266.14
IUPAC Name(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C11H20F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18)/t7-,8+,9+/m0/s1
InChIKeyYBUDTNMIGIZUCI-DJLDLDEBSA-N
XLogP0.41
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide?
The IUPAC name of (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide (CID 51357033) is (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide is CCCCNC(=O)N1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide?
The InChIKey is YBUDTNMIGIZUCI-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H20F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-10,16-17H,2-6H2,1H3,(H,14,18)/t7-,8+,9+/m0/s1.
What are the key properties of (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide?
(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide has a molecular weight of 266.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide is sourced from PubChem (CID 51357033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).