methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate

C16H22N2O4 — CID 112535118

IUPACmethyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(CNC(=O)Cc2ccncc2)CC1
InChIInChI=1S/C16H22N2O4/c1-22-15(20)13-2-6-16(21,7-3-13)11-18-14(19)10-12-4-8-17-9-5-12/h4-5,8-9,13,21H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyFSCSHFBGOGZREP-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.83
Rot. Bonds5

About methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate

methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 112535118) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID112535118
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(CNC(=O)Cc2ccncc2)CC1
InChIInChI=1S/C16H22N2O4/c1-22-15(20)13-2-6-16(21,7-3-13)11-18-14(19)10-12-4-8-17-9-5-12/h4-5,8-9,13,21H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyFSCSHFBGOGZREP-UHFFFAOYSA-N
XLogP0.83
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-phenylacetamide
CID 65119076
methyl 4-hydroxy-4-[[(2-methoxy-5-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 112535145
4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063
methyl 4-(formamidomethyl)-4-hydroxycyclohexane-1-carboxylate
CID 112535163
N-[(1-hydroxycyclobutyl)methyl]-2-(4-hydroxyphenyl)acetamide
CID 115696780
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 65119553
N-[(1-hydroxycycloheptyl)methyl]-2-(4-hydroxyphenyl)acetamide
CID 65122861
N-[(1-hydroxycyclobutyl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 111445795
methyl 4-hydroxy-4-[(oxolane-3-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 112535165
2-(2-chlorophenyl)-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]acetamide
CID 65121812
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
N-[4,4-di(propan-2-yl)cyclohexyl]-2-pyridin-4-ylacetamide
CID 130233470

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate (CID 112535118) is methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(O)(CNC(=O)Cc2ccncc2)CC1.
What is the InChIKey of methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FSCSHFBGOGZREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-15(20)13-2-6-16(21,7-3-13)11-18-14(19)10-12-4-8-17-9-5-12/h4-5,8-9,13,21H,2-3,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[[(2-pyridin-4-ylacetyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 112535118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).