(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H22N2O4 — CID 124724800

IUPAC(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22)/t10-,11-,13+,14+/m0/s1
InChIKeyZUTVXFGIIVQHBD-CDGCEXEKSA-N
MW306.36 g/mol
LogP0.64
Rot. Bonds6

About (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124724800) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124724800
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22)/t10-,11-,13+,14+/m0/s1
InChIKeyZUTVXFGIIVQHBD-CDGCEXEKSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
cis-(1R,2S)-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42546160
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
2-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 78886266
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-2-carboxamide
CID 119262246
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
N'-tert-butyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45000134

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124724800) is (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZUTVXFGIIVQHBD-CDGCEXEKSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-12-3-1-7-18(12)8-2-6-17-15(20)13-10-4-5-11(9-10)14(13)16(21)22/h4-5,10-11,13-14H,1-3,6-9H2,(H,17,20)(H,21,22)/t10-,11-,13+,14+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124724800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).