5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

C12H19NO3 — CID 22328043

IUPAC5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC2NC21
InChIInChI=1S/C12H19NO3/c1-3-8(4-2)16-10-6-7(12(14)15)5-9-11(10)13-9/h6,8-11,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyCXFMAAOLBAASFY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.32
Rot. Bonds5

About 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid

5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid (PubChem CID 22328043) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
PubChem CID22328043
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC2NC21
InChIInChI=1S/C12H19NO3/c1-3-8(4-2)16-10-6-7(12(14)15)5-9-11(10)13-9/h6,8-11,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyCXFMAAOLBAASFY-UHFFFAOYSA-N
XLogP1.32
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (5R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 134896673
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
CID 66921999
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
(3R,4R,5S)-5-amino-3-pentan-3-yloxy-4-(prop-2-ynoylamino)cyclohexene-1-carboxylic acid
CID 71616205
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3S,4R)-4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 10890909
5-amino-4-(3-chloroprop-2-enoylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 78135175
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 175232057
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The IUPAC name of 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid (CID 22328043) is 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid.
What is the SMILES notation for 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The canonical SMILES for 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid is CCC(CC)OC1C=C(C(=O)O)CC2NC21.
What is the InChIKey of 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
The InChIKey is CXFMAAOLBAASFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-8(4-2)16-10-6-7(12(14)15)5-9-11(10)13-9/h6,8-11,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid?
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid is sourced from PubChem (CID 22328043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).