bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine

C16H23NO2 — CID 44889483

IUPACbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
SMILESNC[C@H]1CC2C=CC1C2.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C8H13N.C8H10O2/c9-5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5,9H2;1-2,5-7H,3-4H2,(H,9,10)/t6?,7?,8-;/m1./s1
InChIKeyWAZUPUFQFADRQB-XJRLSETOSA-N
MW261.37 g/mol
LogP2.44
Rot. Bonds2

About bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine (PubChem CID 44889483) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
PubChem CID44889483
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
SMILESNC[C@H]1CC2C=CC1C2.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C8H13N.C8H10O2/c9-5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5,9H2;1-2,5-7H,3-4H2,(H,9,10)/t6?,7?,8-;/m1./s1
InChIKeyWAZUPUFQFADRQB-XJRLSETOSA-N
XLogP2.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.44
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

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
2-bicyclo[2.2.1]hept-5-enylmethanamine;methane
CID 169244944
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
2-(aminomethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 78144501
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
CID 158177900
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166832288
2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanamine
CID 98147464
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine (CID 44889483) is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine is NC[C@H]1CC2C=CC1C2.O=C(O)C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
The InChIKey is WAZUPUFQFADRQB-XJRLSETOSA-N. The full InChI is InChI=1S/C8H13N.C8H10O2/c9-5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5,9H2;1-2,5-7H,3-4H2,(H,9,10)/t6?,7?,8-;/m1./s1.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine?
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine has a molecular weight of 261.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine is sourced from PubChem (CID 44889483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).