(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C9H13NO2 — CID 124525084

IUPAC(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESN[C@H](C(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C9H13NO2/c10-8(9(11)12)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4,10H2,(H,11,12)/t5-,6-,7+,8-/m0/s1
InChIKeyIHDSFYHRZSBSGS-HSNKUXOKSA-N
MW167.21 g/mol
LogP0.61
Rot. Bonds2

About (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 124525084) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID124525084
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESN[C@H](C(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C9H13NO2/c10-8(9(11)12)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4,10H2,(H,11,12)/t5-,6-,7+,8-/m0/s1
InChIKeyIHDSFYHRZSBSGS-HSNKUXOKSA-N
XLogP0.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.61
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-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787
(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
CID 142518829
(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
CID 153493874
(2S)-2-amino-2-(2-methylcyclopropyl)acetic acid
CID 58242042
5-(difluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 22023885
2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
CID 68540334
1-(2-bicyclo[2.2.1]hept-5-enyl)butan-1-amine
CID 18320482
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanamide
CID 43777460
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-ol
CID 130937613
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
trans-(1S,2S)-2-[(S)-amino(carboxy)methyl]cyclobutane-1-carboxylic acid
CID 10352165
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 124525084) is (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is N[C@H](C(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is IHDSFYHRZSBSGS-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H13NO2/c10-8(9(11)12)7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4,10H2,(H,11,12)/t5-,6-,7+,8-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 167.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 124525084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).