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

C19H25NO3 — CID 40635398

IUPAC(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H25NO3/c21-18(15-11-1-2-12(8-11)16(15)19(22)23)20-17-13-4-9-3-10(6-13)7-14(17)5-9/h1-2,9-17H,3-8H2,(H,20,21)(H,22,23)/t9?,10?,11-,12+,13?,14?,15-,16+,17?/m1/s1
InChIKeyZBZQEVZNRMYSMZ-MEXZZXJJSA-N
MW315.41 g/mol
LogP2.45
Rot. Bonds3

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

(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 40635398) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID40635398
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C19H25NO3/c21-18(15-11-1-2-12(8-11)16(15)19(22)23)20-17-13-4-9-3-10(6-13)7-14(17)5-9/h1-2,9-17H,3-8H2,(H,20,21)(H,22,23)/t9?,10?,11-,12+,13?,14?,15-,16+,17?/m1/s1
InChIKeyZBZQEVZNRMYSMZ-MEXZZXJJSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.45
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

(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124747079
3-(1-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91901095
(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
cis-(1S,2R)-2-(2-adamantylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93366506
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3R,4R)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042845

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 40635398) is (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NC2C3CC4CC(C3)CC2C4)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZBZQEVZNRMYSMZ-MEXZZXJJSA-N. The full InChI is InChI=1S/C19H25NO3/c21-18(15-11-1-2-12(8-11)16(15)19(22)23)20-17-13-4-9-3-10(6-13)7-14(17)5-9/h1-2,9-17H,3-8H2,(H,20,21)(H,22,23)/t9?,10?,11-,12+,13?,14?,15-,16+,17?/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(2-adamantylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 40635398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).