(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid

C16H15ClFNO3 — CID 129466775

IUPAC(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid
SMILESO=C(O)[C@@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFNO3/c17-12-4-3-10(7-13(12)18)14(16(21)22)19-15(20)11-6-8-1-2-9(11)5-8/h1-4,7-9,11,14H,5-6H2,(H,19,20)(H,21,22)/t8-,9-,11-,14-/m0/s1
InChIKeyBPQAZZQKTIWRCO-KJWJVKQFSA-N
MW323.75 g/mol
LogP2.93
Rot. Bonds4

About (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid

(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid (PubChem CID 129466775) has the molecular formula C16H15ClFNO3 and a molecular weight of 323.75 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid
PubChem CID129466775
Molecular FormulaC16H15ClFNO3
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC Name(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid
SMILESO=C(O)[C@@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H15ClFNO3/c17-12-4-3-10(7-13(12)18)14(16(21)22)19-15(20)11-6-8-1-2-9(11)5-8/h1-4,7-9,11,14H,5-6H2,(H,19,20)(H,21,22)/t8-,9-,11-,14-/m0/s1
InChIKeyBPQAZZQKTIWRCO-KJWJVKQFSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.93
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 (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid?
The IUPAC name of (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid (CID 129466775) is (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid is O=C(O)[C@@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid?
The InChIKey is BPQAZZQKTIWRCO-KJWJVKQFSA-N. The full InChI is InChI=1S/C16H15ClFNO3/c17-12-4-3-10(7-13(12)18)14(16(21)22)19-15(20)11-6-8-1-2-9(11)5-8/h1-4,7-9,11,14H,5-6H2,(H,19,20)(H,21,22)/t8-,9-,11-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid?
(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid has a molecular weight of 323.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid is sourced from PubChem (CID 129466775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).