(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid

C12H19NO2 — CID 103250955

IUPAC(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CC2CCC1C2
InChIInChI=1S/C12H19NO2/c14-12(15)2-1-5-13-8-11-7-9-3-4-10(11)6-9/h1-2,9-11,13H,3-8H2,(H,14,15)/b2-1+
InChIKeyAJANSBAGKPTTOW-OWOJBTEDSA-N
MW209.29 g/mol
LogP1.65
Rot. Bonds5

About (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid

(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid (PubChem CID 103250955) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
PubChem CID103250955
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CC2CCC1C2
InChIInChI=1S/C12H19NO2/c14-12(15)2-1-5-13-8-11-7-9-3-4-10(11)6-9/h1-2,9-11,13H,3-8H2,(H,14,15)/b2-1+
InChIKeyAJANSBAGKPTTOW-OWOJBTEDSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanoic acid
CID 63682304
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
(E)-3-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257541
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
3-(2-bicyclo[2.2.1]heptanylmethylamino)-2-methylpropanamide
CID 63681793
2-(2-bicyclo[2.2.1]heptanylmethylamino)-N,N-diethylacetamide
CID 63683853
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77017047
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
CID 129374501
methyl 3-(2-bicyclo[2.2.1]heptanylmethylamino)-2,2-dimethylpropanoate
CID 79623458

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid (CID 103250955) is (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid is O=C(O)/C=C/CNCC1CC2CCC1C2.
What is the InChIKey of (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid?
The InChIKey is AJANSBAGKPTTOW-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H19NO2/c14-12(15)2-1-5-13-8-11-7-9-3-4-10(11)6-9/h1-2,9-11,13H,3-8H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid?
(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103250955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).