[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C18H25ClN2O4 — CID 77262310

IUPAC[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C18H25ClN2O4/c1-4-14(20-16(23)24)15(22)21-10-9-18(25,17(2,3)11-21)12-5-7-13(19)8-6-12/h5-8,14,20,25H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyWJBBZQHANOVHNE-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.83
Rot. Bonds4

About [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 77262310) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
PubChem CID77262310
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C18H25ClN2O4/c1-4-14(20-16(23)24)15(22)21-10-9-18(25,17(2,3)11-21)12-5-7-13(19)8-6-12/h5-8,14,20,25H,4,9-11H2,1-3H3,(H,23,24)
InChIKeyWJBBZQHANOVHNE-UHFFFAOYSA-N
XLogP2.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 67299754
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
2-chloro-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]acetamide
CID 68847614
N-[(2S)-3-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-3-oxopropyl]cyclopentanecarboxamide
CID 71039157
3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630
N-[(2R)-5-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxopentan-2-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 67299487
3-amino-1-[(4R)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173117293
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 87305176
benzyl-[5-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-(cyclopentanecarbonylamino)-5-oxopentyl]carbamic acid
CID 67299533
1-[4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-2-methyl-4-oxobutan-2-yl]-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]urea
CID 59444225

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 77262310) is [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid is CCC(NC(=O)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is WJBBZQHANOVHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-4-14(20-16(23)24)15(22)21-10-9-18(25,17(2,3)11-21)12-5-7-13(19)8-6-12/h5-8,14,20,25H,4,9-11H2,1-3H3,(H,23,24).
What are the key properties of [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid?
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 368.86 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 77262310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).