methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate

C15H26N2O3 — CID 3551359

IUPACmethyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)NCCC1=CCCCC1)C(C)C
InChIInChI=1S/C15H26N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h7,11,13H,4-6,8-10H2,1-3H3,(H2,16,17,19)
InChIKeyVJEMRJAJACZHRF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate

methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate (PubChem CID 3551359) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
PubChem CID3551359
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Namemethyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)NCCC1=CCCCC1)C(C)C
InChIInChI=1S/C15H26N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h7,11,13H,4-6,8-10H2,1-3H3,(H2,16,17,19)
InChIKeyVJEMRJAJACZHRF-UHFFFAOYSA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
methyl 3-[2-(cyclopenten-1-yl)ethylamino]-2-methylbutanoate
CID 106173950
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]pentanoate
CID 60591326
1-[2-(cyclohexen-1-yl)ethyl]-3-(5-methoxypentyl)urea
CID 122160040
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethoxyethyl)urea
CID 86998860
(2R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 114009597
(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 103994434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate (CID 3551359) is methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)NCCC1=CCCCC1)C(C)C.
What is the InChIKey of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate?
The InChIKey is VJEMRJAJACZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(2)13(14(18)20-3)17-15(19)16-10-9-12-7-5-4-6-8-12/h7,11,13H,4-6,8-10H2,1-3H3,(H2,16,17,19).
What are the key properties of methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate?
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate has a molecular weight of 282.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 3551359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).