[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid

C16H18N2O4 — CID 137406249

IUPAC[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
SMILESCOc1cccc(C#N)c1OC1CC2(CC(NC(=O)O)C2)C1
InChIInChI=1S/C16H18N2O4/c1-21-13-4-2-3-10(9-17)14(13)22-12-7-16(8-12)5-11(6-16)18-15(19)20/h2-4,11-12,18H,5-8H2,1H3,(H,19,20)
InChIKeyRJPBJDIHIQEDKI-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.52
Rot. Bonds4

About [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid

[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid (PubChem CID 137406249) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
PubChem CID137406249
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
SMILESCOc1cccc(C#N)c1OC1CC2(CC(NC(=O)O)C2)C1
InChIInChI=1S/C16H18N2O4/c1-21-13-4-2-3-10(9-17)14(13)22-12-7-16(8-12)5-11(6-16)18-15(19)20/h2-4,11-12,18H,5-8H2,1H3,(H,19,20)
InChIKeyRJPBJDIHIQEDKI-UHFFFAOYSA-N
XLogP2.52
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
3-methoxy-2-(oxan-4-yloxy)benzonitrile
CID 117338061
[2-(2-carbamoylphenoxy)spiro[3.3]heptan-6-yl]carbamic acid
CID 130229905
3-methoxy-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzonitrile
CID 117052872
3-methoxy-2-(thian-3-yloxy)benzonitrile
CID 117376744
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908
(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
CID 117052899
2-[(4-hydroxycyclohexyl)amino]-3-methoxybenzonitrile
CID 107466646
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
N-(2-cyano-6-methoxyphenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 107467988
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
CID 51060089
1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107468863

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid?
The IUPAC name of [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid (CID 137406249) is [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid.
What is the SMILES notation for [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid?
The canonical SMILES for [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid is COc1cccc(C#N)c1OC1CC2(CC(NC(=O)O)C2)C1.
What is the InChIKey of [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid?
The InChIKey is RJPBJDIHIQEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-13-4-2-3-10(9-17)14(13)22-12-7-16(8-12)5-11(6-16)18-15(19)20/h2-4,11-12,18H,5-8H2,1H3,(H,19,20).
What are the key properties of [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid?
[2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid has a molecular weight of 302.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-6-methoxyphenoxy)spiro[3.3]heptan-6-yl]carbamic acid is sourced from PubChem (CID 137406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).