trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H19NO3 — CID 129469863

IUPACtrans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H19NO3/c16-13(11-6-12(11)14(17)18)15-7-10-5-8-1-3-9(10)4-2-8/h1,3,8-12H,2,4-7H2,(H,15,16)(H,17,18)/t8-,9-,10-,11+,12+/m0/s1
InChIKeyYRQYADMQUBABEJ-KKJSVHSVSA-N
MW249.31 g/mol
LogP1.43
Rot. Bonds4

About trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129469863) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129469863
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametrans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H19NO3/c16-13(11-6-12(11)14(17)18)15-7-10-5-8-1-3-9(10)4-2-8/h1,3,8-12H,2,4-7H2,(H,15,16)(H,17,18)/t8-,9-,10-,11+,12+/m0/s1
InChIKeyYRQYADMQUBABEJ-KKJSVHSVSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylcyclopentyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 107416685
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
2-[(4-hydroxycyclohexyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106120411
cis-(1S,2R)-2-[[(2R,3S)-2-phenyloxolan-3-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402634
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
CID 11863585
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122124203
2-(ethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084458
4-ethyl-2-[(2-methylcyclopentyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 107416699
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
(3S,4R)-4-[1-[2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetyl]piperidin-4-yl]oxane-3-carboxylic acid
CID 166314595
2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 129469863) is trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2.
What is the InChIKey of trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YRQYADMQUBABEJ-KKJSVHSVSA-N. The full InChI is InChI=1S/C14H19NO3/c16-13(11-6-12(11)14(17)18)15-7-10-5-8-1-3-9(10)4-2-8/h1,3,8-12H,2,4-7H2,(H,15,16)(H,17,18)/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129469863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).