[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

C22H27NO2 — CID 174226543

IUPAC[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC(C)c1cccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)c1
InChIInChI=1S/C22H27NO2/c1-14(2)15-6-5-7-16(12-15)17-8-9-19-18(13-17)10-11-22(3,4)20(19)23-21(24)25/h5-9,12-14,20,23H,10-11H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyNRWMOXMQVFAKLC-HXUWFJFHSA-N
MW337.46 g/mol
LogP5.76
Rot. Bonds3

About [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (PubChem CID 174226543) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
PubChem CID174226543
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCC(C)c1cccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)c1
InChIInChI=1S/C22H27NO2/c1-14(2)15-6-5-7-16(12-15)17-8-9-19-18(13-17)10-11-22(3,4)20(19)23-21(24)25/h5-9,12-14,20,23H,10-11H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyNRWMOXMQVFAKLC-HXUWFJFHSA-N
XLogP5.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S)-6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226515
[(1S)-6-(3-chloro-4-propan-2-yloxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226475
[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174172413
[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226522
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(1S)-1-formyl-6-(3-propan-2-ylphenyl)spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 174226573
[6-(3-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568904
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740083
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172447
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739870
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172326

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (CID 174226543) is [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is CC(C)c1cccc(-c2ccc3c(c2)CCC(C)(C)[C@@H]3NC(=O)O)c1.
What is the InChIKey of [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The InChIKey is NRWMOXMQVFAKLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO2/c1-14(2)15-6-5-7-16(12-15)17-8-9-19-18(13-17)10-11-22(3,4)20(19)23-21(24)25/h5-9,12-14,20,23H,10-11H2,1-4H3,(H,24,25)/t20-/m1/s1.
What are the key properties of [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
[(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid has a molecular weight of 337.46 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dimethyl-6-(3-propan-2-ylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).