(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate

C12H19NO4 — CID 142273216

IUPAC(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)NOC(=O)C1CC=CCC1
InChIInChI=1S/C12H19NO4/c1-2-3-9-16-12(15)13-17-11(14)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3,(H,13,15)
InChIKeyWVYGZZKYAFBBEC-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.33
Rot. Bonds4

About (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate

(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate (PubChem CID 142273216) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate
PubChem CID142273216
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)NOC(=O)C1CC=CCC1
InChIInChI=1S/C12H19NO4/c1-2-3-9-16-12(15)13-17-11(14)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3,(H,13,15)
InChIKeyWVYGZZKYAFBBEC-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566911
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
ethyl 3-cyclohex-3-en-1-yl-3-oxopropanoate
CID 102362689
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
butyl (2R)-3,6-dihydro-2H-pyran-2-carboxylate
CID 71441286
N-heptan-2-ylcyclohex-3-ene-1-carboxamide
CID 134055913
pent-1-en-3-yl cyclohex-3-ene-1-carboxylate
CID 68786203
(butoxycarbonylamino) 2,2-dimethylpropanoate
CID 174862804
methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
CID 159841486
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566829

Frequently Asked Questions

What is the IUPAC name of (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate?
The IUPAC name of (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate (CID 142273216) is (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate is CCCCOC(=O)NOC(=O)C1CC=CCC1.
What is the InChIKey of (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate?
The InChIKey is WVYGZZKYAFBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-9-16-12(15)13-17-11(14)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3,(H,13,15).
What are the key properties of (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate?
(butoxycarbonylamino) cyclohex-3-ene-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (butoxycarbonylamino) cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 142273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).