1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide

C13H22N2O4 — CID 107853097

IUPAC1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NC(CO)(CO)CO)CCCCCC1
InChIInChI=1S/C13H22N2O4/c14-7-12(5-3-1-2-4-6-12)11(19)15-13(8-16,9-17)10-18/h16-18H,1-6,8-10H2,(H,15,19)
InChIKeyMNYSVNBORQNYEV-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.32
Rot. Bonds5

About 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide

1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide (PubChem CID 107853097) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide
PubChem CID107853097
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NC(CO)(CO)CO)CCCCCC1
InChIInChI=1S/C13H22N2O4/c14-7-12(5-3-1-2-4-6-12)11(19)15-13(8-16,9-17)10-18/h16-18H,1-6,8-10H2,(H,15,19)
InChIKeyMNYSVNBORQNYEV-UHFFFAOYSA-N
XLogP-0.32
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyano-N-(3-ethylpentan-3-yl)cyclohexane-1-carboxamide
CID 65043719
1-cyano-N-(3-ethylpentan-3-yl)cyclopentane-1-carboxamide
CID 65043819
1-cyano-N-(2-methylpentan-2-yl)cyclohexane-1-carboxamide
CID 113471745
1-cyano-N-(1-hydroxy-3-methylpentan-3-yl)cyclohexane-1-carboxamide
CID 106173550
1-cyano-N-[(1-hydroxycycloheptyl)methyl]cyclopentane-1-carboxamide
CID 111428584
1-cyano-N-[(2S)-1-hydroxypropan-2-yl]cyclohexane-1-carboxamide
CID 103820750
1-cyano-N-(2,2-difluoro-3-hydroxypropyl)cyclobutane-1-carboxamide
CID 104857177
4-cyano-N-(3-ethylpentan-3-yl)oxane-4-carboxamide
CID 65043131
1-cyano-N',N'-dimethylcyclohexane-1-carbohydrazide
CID 78974832
1-cyano-N-(2-methoxy-2-methylpropyl)cyclobutane-1-carboxamide
CID 115661132
1-cyano-N-(1-ethylcyclobutyl)cyclohexane-1-carboxamide
CID 113488783
1-cyano-N-(cyclohexylmethyl)cyclohexane-1-carboxamide
CID 61459262

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide (CID 107853097) is 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide is N#CC1(C(=O)NC(CO)(CO)CO)CCCCCC1.
What is the InChIKey of 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide?
The InChIKey is MNYSVNBORQNYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c14-7-12(5-3-1-2-4-6-12)11(19)15-13(8-16,9-17)10-18/h16-18H,1-6,8-10H2,(H,15,19).
What are the key properties of 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide?
1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide has a molecular weight of 270.33 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]cycloheptane-1-carboxamide is sourced from PubChem (CID 107853097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).