[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

C21H24FNO3 — CID 174172416

IUPAC[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1F
InChIInChI=1S/C21H24FNO3/c1-4-9-26-18-8-6-14(11-17(18)22)13-5-7-16-15(10-13)12-21(2,3)19(16)23-20(24)25/h5-8,10-11,19,23H,4,9,12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyMZIHVBCNZUFSBA-IBGZPJMESA-N
MW357.43 g/mol
LogP5.17
Rot. Bonds5

About [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172416) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172416
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1F
InChIInChI=1S/C21H24FNO3/c1-4-9-26-18-8-6-14(11-17(18)22)13-5-7-16-15(10-13)12-21(2,3)19(16)23-20(24)25/h5-8,10-11,19,23H,4,9,12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyMZIHVBCNZUFSBA-IBGZPJMESA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172326
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172447
[(1R)-6-fluoro-5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172402
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172324
[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172375
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172510
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175498011
[(1S)-6-(2-fluoro-4-pyridinyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226522
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
[(1R)-6-fluoro-5-(3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172406
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (CID 174172416) is [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is CCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1F.
What is the InChIKey of [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is MZIHVBCNZUFSBA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO3/c1-4-9-26-18-8-6-14(11-17(18)22)13-5-7-16-15(10-13)12-21(2,3)19(16)23-20(24)25/h5-8,10-11,19,23H,4,9,12H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 357.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).