(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate

C17H22ClNO3 — CID 3435091

IUPAC(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)Nc1cccc(Cl)c1)C2
InChIInChI=1S/C17H22ClNO3/c1-11(2)17-8-7-16(3,22-17)14(10-17)21-15(20)19-13-6-4-5-12(18)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,20)
InChIKeyPZTRIVAGADMFMO-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.62
Rot. Bonds3

About (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate

(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate (PubChem CID 3435091) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate
PubChem CID3435091
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)Nc1cccc(Cl)c1)C2
InChIInChI=1S/C17H22ClNO3/c1-11(2)17-8-7-16(3,22-17)14(10-17)21-15(20)19-13-6-4-5-12(18)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,20)
InChIKeyPZTRIVAGADMFMO-UHFFFAOYSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate?
The IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate (CID 3435091) is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate.
What is the SMILES notation for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate?
The canonical SMILES for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate is CC(C)C12CCC(C)(O1)C(OC(=O)Nc1cccc(Cl)c1)C2.
What is the InChIKey of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate?
The InChIKey is PZTRIVAGADMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11(2)17-8-7-16(3,22-17)14(10-17)21-15(20)19-13-6-4-5-12(18)9-13/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,19,20).
What are the key properties of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate?
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate has a molecular weight of 323.82 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 3435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).