(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H23NO2 — CID 102203313

IUPAC(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@]1([C@@H](NCc2ccccc2)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H23NO2/c24-21(25)22(14-17-11-12-19(22)13-17)20(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16/h1-12,17,19-20,23H,13-15H2,(H,24,25)/t17-,19+,20-,22+/m0/s1
InChIKeyHZLNGHNJQINYFJ-ZJDLJICXSA-N
MW333.43 g/mol
LogP4.18
Rot. Bonds6

About (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 102203313) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID102203313
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@]1([C@@H](NCc2ccccc2)c2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H23NO2/c24-21(25)22(14-17-11-12-19(22)13-17)20(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16/h1-12,17,19-20,23H,13-15H2,(H,24,25)/t17-,19+,20-,22+/m0/s1
InChIKeyHZLNGHNJQINYFJ-ZJDLJICXSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 102203313) is (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@]1([C@@H](NCc2ccccc2)c2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HZLNGHNJQINYFJ-ZJDLJICXSA-N. The full InChI is InChI=1S/C22H23NO2/c24-21(25)22(14-17-11-12-19(22)13-17)20(18-9-5-2-6-10-18)23-15-16-7-3-1-4-8-16/h1-12,17,19-20,23H,13-15H2,(H,24,25)/t17-,19+,20-,22+/m0/s1.
What are the key properties of (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(S)-(benzylamino)-phenylmethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 102203313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).