2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C16H23NO3 — CID 79615500

IUPAC2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)C1CC=CCC1
InChIInChI=1S/C16H23NO3/c18-15(19)10-11-8-13-6-7-14(9-11)17(13)16(20)12-4-2-1-3-5-12/h1-2,11-14H,3-10H2,(H,18,19)
InChIKeyDNUAABIIEDBXLG-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.59
Rot. Bonds3

About 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79615500) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79615500
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)C1CC=CCC1
InChIInChI=1S/C16H23NO3/c18-15(19)10-11-8-13-6-7-14(9-11)17(13)16(20)12-4-2-1-3-5-12/h1-2,11-14H,3-10H2,(H,18,19)
InChIKeyDNUAABIIEDBXLG-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(azetidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608795
2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614863
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetic acid
CID 54899519
2-[8-[(2R)-oxolane-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 104855839
2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79608218
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-(cyclopentylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606577
2-[8-(5-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609055
2-[8-(2-methylpent-2-enoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615363
2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79614997
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
2-[8-(1,2-oxazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 115278684

Frequently Asked Questions

What is the IUPAC name of 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79615500) is 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)C1CC=CCC1.
What is the InChIKey of 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is DNUAABIIEDBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(19)10-11-8-13-6-7-14(9-11)17(13)16(20)12-4-2-1-3-5-12/h1-2,11-14H,3-10H2,(H,18,19).
What are the key properties of 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79615500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).