2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate

C13H23NO4 — CID 68798986

IUPAC2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)OC(=O)NCC1CCCCC1
InChIInChI=1S/C13H23NO4/c1-10(15)17-13(2,3)18-12(16)14-9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3,(H,14,16)
InChIKeyKTNRAFVKUDDDED-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.59
Rot. Bonds4

About 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate

2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate (PubChem CID 68798986) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate.

Molecular Properties

Compound Name2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
PubChem CID68798986
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)OC(=O)NCC1CCCCC1
InChIInChI=1S/C13H23NO4/c1-10(15)17-13(2,3)18-12(16)14-9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3,(H,14,16)
InChIKeyKTNRAFVKUDDDED-UHFFFAOYSA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(cyclohexylmethylcarbamoyloxy)propan-2-yl 2-methylpropanoate
CID 69176752
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-amino-N-(cyclopentylmethyl)-2-methylpropanamide
CID 61266758
tert-butyl N-[[(1R,3S)-3-methylcyclohexyl]methyl]carbamate
CID 171338256
tert-butyl N-[[2-(cycloheptylmethylamino)cyclopentyl]methyl]carbamate
CID 107251493
ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
CID 144717784
acetic acid;1-(cyclohexylmethylcarbamoyloxy)propyl acetate
CID 68798909
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
CID 104701959
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
CID 174671121

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate?
The IUPAC name of 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate (CID 68798986) is 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate.
What is the SMILES notation for 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate?
The canonical SMILES for 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate is CC(=O)OC(C)(C)OC(=O)NCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate?
The InChIKey is KTNRAFVKUDDDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(15)17-13(2,3)18-12(16)14-9-11-7-5-4-6-8-11/h11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate?
2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate has a molecular weight of 257.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylcarbamoyloxy)propan-2-yl acetate is sourced from PubChem (CID 68798986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).