acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate

C17H31NO6 — CID 69176752

IUPACacetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate
SMILESCC(=O)O.CC(C)C(=O)OC(C)(C)OC(=O)NCC1CCCCC1
InChIInChI=1S/C15H27NO4.C2H4O2/c1-11(2)13(17)19-15(3,4)20-14(18)16-10-12-8-6-5-7-9-12;1-2(3)4/h11-12H,5-10H2,1-4H3,(H,16,18);1H3,(H,3,4)
InChIKeyKNGZLDLHUGCYNJ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.32
Rot. Bonds5

About acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate

acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate (PubChem CID 69176752) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Nameacetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate
PubChem CID69176752
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Nameacetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate
SMILESCC(=O)O.CC(C)C(=O)OC(C)(C)OC(=O)NCC1CCCCC1
InChIInChI=1S/C15H27NO4.C2H4O2/c1-11(2)13(17)19-15(3,4)20-14(18)16-10-12-8-6-5-7-9-12;1-2(3)4/h11-12H,5-10H2,1-4H3,(H,16,18);1H3,(H,3,4)
InChIKeyKNGZLDLHUGCYNJ-UHFFFAOYSA-N
XLogP3.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
CID 68798986
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
CID 68798909
[cyclohexyl(cyclohexylmethylcarbamoyloxy)methyl] 2-methylpropanoate
CID 68568734
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
N-(cyclopentylmethyl)-2-methylpropanamide
CID 58333395
acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
CID 174671121
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
N-(cyclopentylmethyl)-2-methylpropanamide;ethane
CID 176960669
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate?
The IUPAC name of acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate (CID 69176752) is acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate.
What is the SMILES notation for acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate?
The canonical SMILES for acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate is CC(=O)O.CC(C)C(=O)OC(C)(C)OC(=O)NCC1CCCCC1.
What is the InChIKey of acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate?
The InChIKey is KNGZLDLHUGCYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4.C2H4O2/c1-11(2)13(17)19-15(3,4)20-14(18)16-10-12-8-6-5-7-9-12;1-2(3)4/h11-12H,5-10H2,1-4H3,(H,16,18);1H3,(H,3,4).
What are the key properties of acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate?
acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 69176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).