tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate

C19H26BrFN2O4 — CID 154997780

IUPACtert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(25)23-15-8-6-14(7-9-15)22-17(24)26-11-12-4-5-13(20)10-16(12)21/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJGSACWWCNIGDNS-UHFFFAOYSA-N
MW445.33 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate (PubChem CID 154997780) has the molecular formula C19H26BrFN2O4 and a molecular weight of 445.33 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
PubChem CID154997780
Molecular FormulaC19H26BrFN2O4
Molecular Weight445.33 g/mol
Exact Mass444.11
IUPAC Nametert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(25)23-15-8-6-14(7-9-15)22-17(24)26-11-12-4-5-13(20)10-16(12)21/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJGSACWWCNIGDNS-UHFFFAOYSA-N
XLogP4.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate
CID 118037188
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate (CID 154997780) is tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)OCc2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is JGSACWWCNIGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O4/c1-19(2,3)27-18(25)23-15-8-6-14(7-9-15)22-17(24)26-11-12-4-5-13(20)10-16(12)21/h4-5,10,14-15H,6-9,11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 445.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 154997780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).