ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate

C17H30N2O3 — CID 54139119

IUPACethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCNC1CC(C(=O)OCC)=CC(OC(CC)CC)C1N
InChIInChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3
InChIKeyNZVGOOXTMRCQRY-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.92
Rot. Bonds9

About ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate

ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (PubChem CID 54139119) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
PubChem CID54139119
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nameethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
SMILESC=CCNC1CC(C(=O)OCC)=CC(OC(CC)CC)C1N
InChIInChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3
InChIKeyNZVGOOXTMRCQRY-UHFFFAOYSA-N
XLogP1.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
CID 90367055
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-5-amino-4-(carbamoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 142762316
ethyl (3R,4R,5S)-5-amino-4-[(2-hydroxyacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 71616676
ethyl 5-amino-4-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;dihydrochloride
CID 171150102
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate (CID 54139119) is ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate is C=CCNC1CC(C(=O)OCC)=CC(OC(CC)CC)C1N.
What is the InChIKey of ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
The InChIKey is NZVGOOXTMRCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-9-19-14-10-12(17(20)21-8-4)11-15(16(14)18)22-13(6-2)7-3/h5,11,13-16,19H,1,6-10,18H2,2-4H3.
What are the key properties of ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate?
ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 54139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).