5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate

C25H33NO3 — CID 142717274

IUPAC5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
SMILESCC(C)(C)CCCCOC(=O)N[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H33NO3/c1-25(2,3)15-7-8-16-28-24(27)26-23-17-22(23)20-11-13-21(14-12-20)29-18-19-9-5-4-6-10-19/h4-6,9-14,22-23H,7-8,15-18H2,1-3H3,(H,26,27)/t22-,23+/m0/s1
InChIKeyFFNREQWBXXQDJM-XZOQPEGZSA-N
MW395.54 g/mol
LogP6.06
Rot. Bonds9

About 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate

5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate (PubChem CID 142717274) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
PubChem CID142717274
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
SMILESCC(C)(C)CCCCOC(=O)N[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H33NO3/c1-25(2,3)15-7-8-16-28-24(27)26-23-17-22(23)20-11-13-21(14-12-20)29-18-19-9-5-4-6-10-19/h4-6,9-14,22-23H,7-8,15-18H2,1-3H3,(H,26,27)/t22-,23+/m0/s1
InChIKeyFFNREQWBXXQDJM-XZOQPEGZSA-N
XLogP6.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
2-[[(1S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]acetamide
CID 70907298
1-[[(1S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]cyclopropane-1-carboxamide
CID 89492554
2-hydroxyethyl N-(2-phenylcyclopropyl)carbamate
CID 79348552
N-[2-(4-phenylmethoxyphenyl)cyclopropyl]azetidin-3-amine
CID 78097111
N-methyl-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 56787945
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 123672506
N-(3-aminopropyl)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 119406404
2-imidazol-1-yl-N-[(1S,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]acetamide
CID 95909012
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The IUPAC name of 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate (CID 142717274) is 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate.
What is the SMILES notation for 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The canonical SMILES for 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate is CC(C)(C)CCCCOC(=O)N[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
The InChIKey is FFNREQWBXXQDJM-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33NO3/c1-25(2,3)15-7-8-16-28-24(27)26-23-17-22(23)20-11-13-21(14-12-20)29-18-19-9-5-4-6-10-19/h4-6,9-14,22-23H,7-8,15-18H2,1-3H3,(H,26,27)/t22-,23+/m0/s1.
What are the key properties of 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate?
5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexyl N-[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 142717274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).