4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C27H52N2O9 — CID 160880979

IUPAC4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)NC1CCC(O)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(O)CC1
InChIInChI=1S/C11H21NO3.C10H18O5.C6H13NO/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(8)4-2-5/h8-9,13H,4-7H2,1-3H3,(H,12,14);1-6H3;5-6,8H,1-4,7H2
InChIKeySNAGFKXLHBSVLL-UHFFFAOYSA-N
MW548.72 g/mol
LogP4.94
Rot. Bonds1

About 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 160880979) has the molecular formula C27H52N2O9 and a molecular weight of 548.72 g/mol. Its IUPAC name is 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID160880979
Molecular FormulaC27H52N2O9
Molecular Weight548.72 g/mol
Exact Mass548.37
IUPAC Name4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)NC1CCC(O)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(O)CC1
InChIInChI=1S/C11H21NO3.C10H18O5.C6H13NO/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(8)4-2-5/h8-9,13H,4-7H2,1-3H3,(H,12,14);1-6H3;5-6,8H,1-4,7H2
InChIKeySNAGFKXLHBSVLL-UHFFFAOYSA-N
XLogP4.94
TPSA166.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
CID 160778406
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
CID 159889394
N-(4-aminocyclohexyl)-2-(dimethylamino)acetamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl]carbamate
CID 161291088
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[4-[(4-methylquinazolin-2-yl)amino]cyclohexyl]carbamate;cyclohexane-1,4-diamine;methane;4-N-(4-methylquinazolin-2-yl)cyclohexane-1,4-diamine;uranium;vanadium
CID 159806556

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 160880979) is 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)NC1CCC(O)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(O)CC1.
What is the InChIKey of 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is SNAGFKXLHBSVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C10H18O5.C6H13NO/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-5-1-3-6(8)4-2-5/h8-9,13H,4-7H2,1-3H3,(H,12,14);1-6H3;5-6,8H,1-4,7H2.
What are the key properties of 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 548.72 g/mol, XLogP of 4.94, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 160880979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).