(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid

C12H15NO3 — CID 70536174

IUPAC(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid
SMILESCN(C(=O)O)C1=C2OC(C)(C)CC=C2C=C1
InChIInChI=1S/C12H15NO3/c1-12(2)7-6-8-4-5-9(10(8)16-12)13(3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyQRKMMJGDONQIJO-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.50
Rot. Bonds1

About (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid

(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid (PubChem CID 70536174) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid.

Molecular Properties

Compound Name(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid
PubChem CID70536174
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid
SMILESCN(C(=O)O)C1=C2OC(C)(C)CC=C2C=C1
InChIInChI=1S/C12H15NO3/c1-12(2)7-6-8-4-5-9(10(8)16-12)13(3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyQRKMMJGDONQIJO-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid?
The IUPAC name of (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid (CID 70536174) is (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid.
What is the SMILES notation for (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid?
The canonical SMILES for (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid is CN(C(=O)O)C1=C2OC(C)(C)CC=C2C=C1.
What is the InChIKey of (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid?
The InChIKey is QRKMMJGDONQIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)7-6-8-4-5-9(10(8)16-12)13(3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid?
(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid has a molecular weight of 221.26 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid is sourced from PubChem (CID 70536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).