[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate

C20H25ClN2O4 — CID 87961931

IUPAC[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(O)cc1)(C[C@@H](O)c1ccc(Cl)nc1)OC(N)=O
InChIInChI=1S/C20H25ClN2O4/c1-19(2,3)20(27-18(22)26,10-13-4-7-15(24)8-5-13)11-16(25)14-6-9-17(21)23-12-14/h4-9,12,16,24-25H,10-11H2,1-3H3,(H2,22,26)/t16-,20?/m1/s1
InChIKeyJOLYVGFGQFOGNO-QRIPLOBPSA-N
MW392.88 g/mol
LogP3.99
Rot. Bonds6

About [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate

[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate (PubChem CID 87961931) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate.

Molecular Properties

Compound Name[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate
PubChem CID87961931
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(O)cc1)(C[C@@H](O)c1ccc(Cl)nc1)OC(N)=O
InChIInChI=1S/C20H25ClN2O4/c1-19(2,3)20(27-18(22)26,10-13-4-7-15(24)8-5-13)11-16(25)14-6-9-17(21)23-12-14/h4-9,12,16,24-25H,10-11H2,1-3H3,(H2,22,26)/t16-,20?/m1/s1
InChIKeyJOLYVGFGQFOGNO-QRIPLOBPSA-N
XLogP3.99
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate?
The IUPAC name of [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate (CID 87961931) is [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate.
What is the SMILES notation for [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate?
The canonical SMILES for [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate is CC(C)(C)C(Cc1ccc(O)cc1)(C[C@@H](O)c1ccc(Cl)nc1)OC(N)=O.
What is the InChIKey of [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate?
The InChIKey is JOLYVGFGQFOGNO-QRIPLOBPSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-19(2,3)20(27-18(22)26,10-13-4-7-15(24)8-5-13)11-16(25)14-6-9-17(21)23-12-14/h4-9,12,16,24-25H,10-11H2,1-3H3,(H2,22,26)/t16-,20?/m1/s1.
What are the key properties of [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate?
[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate has a molecular weight of 392.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,4-dimethylpentan-3-yl] carbamate is sourced from PubChem (CID 87961931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).