tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one

C20H32N2O4 — CID 158308736

IUPACtert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one
SMILESCC(=O)[C@@H](O)c1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N
InChIInChI=1S/C11H22N2O2.C9H10O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-7(10)9(11)8-5-3-2-4-6-8/h8-9H,4-7,12H2,1-3H3,(H,13,14);2-6,9,11H,1H3/t8-,9+;9-/m11/s1
InChIKeyGNKLDQVTOQULJQ-ADQMLRQQSA-N
MW364.49 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one (PubChem CID 158308736) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one
PubChem CID158308736
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one
SMILESCC(=O)[C@@H](O)c1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N
InChIInChI=1S/C11H22N2O2.C9H10O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-7(10)9(11)8-5-3-2-4-6-8/h8-9H,4-7,12H2,1-3H3,(H,13,14);2-6,9,11H,1H3/t8-,9+;9-/m11/s1
InChIKeyGNKLDQVTOQULJQ-ADQMLRQQSA-N
XLogP3.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
N-(2-aminocyclohexyl)-2-hydroxy-2-phenylacetamide
CID 54905053
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
phenyl N-(2-aminocycloheptyl)carbamate
CID 63259010
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
CID 11001308
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2S,4R)-2-amino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexyl]carbamate
CID 173121597
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one (CID 158308736) is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one is CC(=O)[C@@H](O)c1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is GNKLDQVTOQULJQ-ADQMLRQQSA-N. The full InChI is InChI=1S/C11H22N2O2.C9H10O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-7(10)9(11)8-5-3-2-4-6-8/h8-9H,4-7,12H2,1-3H3,(H,13,14);2-6,9,11H,1H3/t8-,9+;9-/m11/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one?
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 364.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 158308736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).