(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16O4 — CID 800670

IUPAC(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/t11-,12+,13-,14-/m0/s1
InChIKeyZYHNWUUZQVZDNM-CRWXNKLISA-N
MW272.30 g/mol
LogP2.25
Rot. Bonds4

About (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 800670) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID800670
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/t11-,12+,13-,14-/m0/s1
InChIKeyZYHNWUUZQVZDNM-CRWXNKLISA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51414163
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98153970
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 800670) is (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(OCc1ccccc1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZYHNWUUZQVZDNM-CRWXNKLISA-N. The full InChI is InChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 800670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).