3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C22H29NO3 — CID 3104459

IUPAC3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)C2C=CC1C21CC1
InChIInChI=1S/C22H29NO3/c24-19(17-15-1-2-16(18(17)20(25)26)22(15)3-4-22)23-11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2,(H,23,24)(H,25,26)
InChIKeyZMKZREDEILLOIJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.23
Rot. Bonds4

About 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 3104459) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID3104459
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)C2C=CC1C21CC1
InChIInChI=1S/C22H29NO3/c24-19(17-15-1-2-16(18(17)20(25)26)22(15)3-4-22)23-11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2,(H,23,24)(H,25,26)
InChIKeyZMKZREDEILLOIJ-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.23
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-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
3-[N-(adamantanylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933917
7-[(Adamantan-1-ylmethyl)carbamoyl]tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid
CID 3111604
3-[(Cyclohexylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6469200
3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887365
(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 1350144
3-(Octylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3378111
3-(N-adamantan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6464278
3-(2-Bicyclo[2.2.1]heptanylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57688846
(1S,2R,3R,4R)-3-(4-pyrrolidin-1-ylbutylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 67495491
4-But-3-enyl-3-(2-ethylhexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70418306

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 3104459) is 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)C1C(C(=O)NCC23CC4CC(CC(C4)C2)C3)C2C=CC1C21CC1.
What is the InChIKey of 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is ZMKZREDEILLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c24-19(17-15-1-2-16(18(17)20(25)26)22(15)3-4-22)23-11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2,(H,23,24)(H,25,26).
What are the key properties of 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 3104459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).