[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid

C21H24BrNO3 — CID 70944871

IUPAC[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CC1c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H24BrNO3/c1-20(2,3)21(23-19(24)25)12-16(21)15-9-10-18(17(22)11-15)26-13-14-7-5-4-6-8-14/h4-11,16,23H,12-13H2,1-3H3,(H,24,25)
InChIKeyXEFPABBWZRFAQA-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.57
Rot. Bonds5

About [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid

[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid (PubChem CID 70944871) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid
PubChem CID70944871
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CC1c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C21H24BrNO3/c1-20(2,3)21(23-19(24)25)12-16(21)15-9-10-18(17(22)11-15)26-13-14-7-5-4-6-8-14/h4-11,16,23H,12-13H2,1-3H3,(H,24,25)
InChIKeyXEFPABBWZRFAQA-UHFFFAOYSA-N
XLogP5.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (4R)-4-(3-bromo-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
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1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
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methyl 3-bromo-4-phenylmethoxybenzoate
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4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
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ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
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N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
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3-bromo-4-phenylmethoxybenzohydrazide
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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid?
The IUPAC name of [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid (CID 70944871) is [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid.
What is the SMILES notation for [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid?
The canonical SMILES for [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid is CC(C)(C)C1(NC(=O)O)CC1c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid?
The InChIKey is XEFPABBWZRFAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-20(2,3)21(23-19(24)25)12-16(21)15-9-10-18(17(22)11-15)26-13-14-7-5-4-6-8-14/h4-11,16,23H,12-13H2,1-3H3,(H,24,25).
What are the key properties of [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid?
[2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid has a molecular weight of 418.33 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-phenylmethoxyphenyl)-1-tert-butylcyclopropyl]carbamic acid is sourced from PubChem (CID 70944871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).