tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C32H43BrN2O5 — CID 131741107

IUPACtert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C32H43BrN2O5/c1-31(2,3)39-29(36)34-24-12-14-25(15-13-24)35(30(37)40-32(4,5)6)28-19-27(28)22-10-16-26(17-11-22)38-20-21-8-7-9-23(33)18-21/h7-11,16-18,24-25,27-28H,12-15,19-20H2,1-6H3,(H,34,36)/t24?,25?,27-,28+/m0/s1
InChIKeyLAULHZIWUQUWAS-ROWKWFBXSA-N
MW615.61 g/mol
LogP7.96
Rot. Bonds7

About tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 131741107) has the molecular formula C32H43BrN2O5 and a molecular weight of 615.61 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID131741107
Molecular FormulaC32H43BrN2O5
Molecular Weight615.61 g/mol
Exact Mass614.24
IUPAC Nametert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C32H43BrN2O5/c1-31(2,3)39-29(36)34-24-12-14-25(15-13-24)35(30(37)40-32(4,5)6)28-19-27(28)22-10-16-26(17-11-22)38-20-21-8-7-9-23(33)18-21/h7-11,16-18,24-25,27-28H,12-15,19-20H2,1-6H3,(H,34,36)/t24?,25?,27-,28+/m0/s1
InChIKeyLAULHZIWUQUWAS-ROWKWFBXSA-N
XLogP7.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
3-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]propanamide
CID 52918686
[(1R,2R)-2-(2-bromo-1,3-thiazol-5-yl)cyclopropyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
CID 90388591
tert-butyl N-[(2R)-2-phenylcyclopropyl]-N-piperidin-4-ylcarbamate
CID 166765265
(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684573
tert-butyl N-[1-[3-(3-methylphenoxy)-2-oxopropyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 134494162
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
[2-[4-[(3-bromophenyl)methoxy]phenyl]-1-tert-butylcyclopropyl] carbamate
CID 90302009
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 131741107) is tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is LAULHZIWUQUWAS-ROWKWFBXSA-N. The full InChI is InChI=1S/C32H43BrN2O5/c1-31(2,3)39-29(36)34-24-12-14-25(15-13-24)35(30(37)40-32(4,5)6)28-19-27(28)22-10-16-26(17-11-22)38-20-21-8-7-9-23(33)18-21/h7-11,16-18,24-25,27-28H,12-15,19-20H2,1-6H3,(H,34,36)/t24?,25?,27-,28+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 615.61 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 131741107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).