tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C27H52N4O7 — CID 162100477

IUPACtert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESC.CC(C)(C)OC(=O)NCC1CCC(C(=O)NN)CC1.CC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25N3O3.C13H23NO4.CH4/c1-13(2,3)19-12(18)15-8-9-4-6-10(7-5-9)11(17)16-14;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;/h9-10H,4-8,14H2,1-3H3,(H,15,18)(H,16,17);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);1H4
InChIKeyZEUUDAOOFDSKBC-UHFFFAOYSA-N
MW544.73 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 162100477) has the molecular formula C27H52N4O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID162100477
Molecular FormulaC27H52N4O7
Molecular Weight544.73 g/mol
Exact Mass544.38
IUPAC Nametert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESC.CC(C)(C)OC(=O)NCC1CCC(C(=O)NN)CC1.CC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25N3O3.C13H23NO4.CH4/c1-13(2,3)19-12(18)15-8-9-4-6-10(7-5-9)11(17)16-14;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;/h9-10H,4-8,14H2,1-3H3,(H,15,18)(H,16,17);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);1H4
InChIKeyZEUUDAOOFDSKBC-UHFFFAOYSA-N
XLogP4.35
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 159364298
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690445
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 141269835
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 162100477) is tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is C.CC(C)(C)OC(=O)NCC1CCC(C(=O)NN)CC1.CC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZEUUDAOOFDSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.C13H23NO4.CH4/c1-13(2,3)19-12(18)15-8-9-4-6-10(7-5-9)11(17)16-14;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;/h9-10H,4-8,14H2,1-3H3,(H,15,18)(H,16,17);9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);1H4.
What are the key properties of tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 544.73 g/mol, XLogP of 4.35, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162100477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).