[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

C22H27NO3 — CID 174172413

IUPAC[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCOc1c(C)cc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C22H27NO3/c1-13-10-17(11-14(2)19(13)26-5)15-6-7-18-16(12-15)8-9-22(3,4)20(18)23-21(24)25/h6-7,10-12,20,23H,8-9H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyPVRYERUEGLRIGK-FQEVSTJZSA-N
MW353.46 g/mol
LogP5.26
Rot. Bonds3

About [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (PubChem CID 174172413) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
PubChem CID174172413
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCOc1c(C)cc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C22H27NO3/c1-13-10-17(11-14(2)19(13)26-5)15-6-7-18-16(12-15)8-9-22(3,4)20(18)23-21(24)25/h6-7,10-12,20,23H,8-9H2,1-5H3,(H,24,25)/t20-/m0/s1
InChIKeyPVRYERUEGLRIGK-FQEVSTJZSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (CID 174172413) is [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is COc1c(C)cc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O)cc1C.
What is the InChIKey of [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The InChIKey is PVRYERUEGLRIGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-10-17(11-14(2)19(13)26-5)15-6-7-18-16(12-15)8-9-22(3,4)20(18)23-21(24)25/h6-7,10-12,20,23H,8-9H2,1-5H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid has a molecular weight of 353.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174172413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).