2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C16H26N2O4 — CID 107142811

IUPAC2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CC=CCC2)C1
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)18-10-16(11-18,9-13(19)20)17-12-7-5-4-6-8-12/h4-5,12,17H,6-11H2,1-3H3,(H,19,20)
InChIKeyOTTTXNRUEGOIIW-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.15
Rot. Bonds4

About 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107142811) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107142811
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CC=CCC2)C1
InChIInChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)18-10-16(11-18,9-13(19)20)17-12-7-5-4-6-8-12/h4-5,12,17H,6-11H2,1-3H3,(H,19,20)
InChIKeyOTTTXNRUEGOIIW-UHFFFAOYSA-N
XLogP2.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid
CID 107143162
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-3-ylamino)azetidin-3-yl]acetic acid
CID 107143187
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)azetidin-3-yl]acetic acid
CID 107142897
2-[3-[(2-cyclopropyl-2-hydroxyethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142696
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 103082296
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107142811) is 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CC=CCC2)C1.
What is the InChIKey of 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is OTTTXNRUEGOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(2,3)22-14(21)18-10-16(11-18,9-13(19)20)17-12-7-5-4-6-8-12/h4-5,12,17H,6-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 310.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).