[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid

C23H29NO3 — CID 174172510

IUPAC[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCCOc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O)C(C)(C)C3)cc1
InChIInChI=1S/C23H29NO3/c1-5-6-11-27-18-9-7-16(8-10-18)19-13-17-14-23(3,4)21(24-22(25)26)20(17)12-15(19)2/h7-10,12-13,21,24H,5-6,11,14H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyMMVBPUIJRSNZTN-NRFANRHFSA-N
MW367.49 g/mol
LogP5.73
Rot. Bonds6

About [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172510) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172510
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCCOc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O)C(C)(C)C3)cc1
InChIInChI=1S/C23H29NO3/c1-5-6-11-27-18-9-7-16(8-10-18)19-13-17-14-23(3,4)21(24-22(25)26)20(17)12-15(19)2/h7-10,12-13,21,24H,5-6,11,14H2,1-4H3,(H,25,26)/t21-/m0/s1
InChIKeyMMVBPUIJRSNZTN-NRFANRHFSA-N
XLogP5.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739651
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(4-butoxyphenyl)-6-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822239
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172447
[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296580
[(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-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172406
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127357
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766637
[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172375
[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498078

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid (CID 174172510) is [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid is CCCCOc1ccc(-c2cc3c(cc2C)[C@H](NC(=O)O)C(C)(C)C3)cc1.
What is the InChIKey of [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is MMVBPUIJRSNZTN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-6-11-27-18-9-7-16(8-10-18)19-13-17-14-23(3,4)21(24-22(25)26)20(17)12-15(19)2/h7-10,12-13,21,24H,5-6,11,14H2,1-4H3,(H,25,26)/t21-/m0/s1.
What are the key properties of [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 367.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).