tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate

C18H33BrN2O3 — CID 46839009

IUPACtert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@@H](Br)CN1CCOCC1
InChIInChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-16(14-7-5-4-6-8-14)15(19)13-21-9-11-23-12-10-21/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyVAXZKIARXSXYPO-JKSUJKDBSA-N
MW405.38 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate

tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate (PubChem CID 46839009) has the molecular formula C18H33BrN2O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate
PubChem CID46839009
Molecular FormulaC18H33BrN2O3
Molecular Weight405.38 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@@H](Br)CN1CCOCC1
InChIInChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-16(14-7-5-4-6-8-14)15(19)13-21-9-11-23-12-10-21/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyVAXZKIARXSXYPO-JKSUJKDBSA-N
XLogP3.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate
CID 46838857
tert-butyl N-[(2S)-1-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
tert-butyl N-[(1S)-1-cyclohexyl-4-[[1-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropan-2-yl]amino]-4-oxobutyl]carbamate
CID 67023693
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-morpholin-4-yl-4-oxobutan-2-yl]carbamate
CID 86741927
tert-butyl N-[1-cyclohexyl-1-(ethylamino)propan-2-yl]carbamate
CID 69262935
tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
CID 24730282
benzyl N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-ylpropyl]carbamate
CID 50986379
tert-butyl N-[(1R,2S)-2-[[(2R)-2-morpholin-4-ylpropyl]amino]cycloheptyl]carbamate
CID 124868723
(4S)-4-amino-4-cyclohexyl-N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropan-2-yl]butanamide
CID 67023556
2-morpholin-4-ylethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70818235
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate (CID 46839009) is tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@@H](Br)CN1CCOCC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate?
The InChIKey is VAXZKIARXSXYPO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-16(14-7-5-4-6-8-14)15(19)13-21-9-11-23-12-10-21/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate?
tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate has a molecular weight of 405.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate is sourced from PubChem (CID 46839009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).