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

C18H33BrN2O3 — CID 46838857

IUPACtert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCOCC1)[C@@H](Br)C1CCCCC1
InChIInChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-15(13-21-9-11-23-12-10-21)16(19)14-7-5-4-6-8-14/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyWGZIKUCLZQNPJR-CVEARBPZSA-N
MW405.38 g/mol
LogP3.56
Rot. Bonds5

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

tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate (PubChem CID 46838857) has the molecular formula C18H33BrN2O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate
PubChem CID46838857
Molecular FormulaC18H33BrN2O3
Molecular Weight405.38 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN1CCOCC1)[C@@H](Br)C1CCCCC1
InChIInChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-15(13-21-9-11-23-12-10-21)16(19)14-7-5-4-6-8-14/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyWGZIKUCLZQNPJR-CVEARBPZSA-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'}

Analyze tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-bromo-1-cyclohexyl-3-morpholin-4-ylpropyl]carbamate
CID 46839009
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-morpholin-4-yl-4-oxobutan-2-yl]carbamate
CID 86741927
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-morpholin-4-ylpropan-2-yl]carbamate
CID 58441909
tert-butyl N-[(2S)-3-methyl-1-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 101375813
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
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
CID 24730282
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate (CID 46838857) is tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CN1CCOCC1)[C@@H](Br)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate?
The InChIKey is WGZIKUCLZQNPJR-CVEARBPZSA-N. The full InChI is InChI=1S/C18H33BrN2O3/c1-18(2,3)24-17(22)20-15(13-21-9-11-23-12-10-21)16(19)14-7-5-4-6-8-14/h14-16H,4-13H2,1-3H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]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-[(1S,2R)-1-bromo-1-cyclohexyl-3-morpholin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 46838857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).