(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H21NO3 — CID 51008257

IUPAC(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t10-,11-,12-,13+/m0/s1
InChIKeyFCKLUYADEWMDCC-ZDEQEGDKSA-N
MW263.34 g/mol
LogP1.93
Rot. Bonds6

About (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51008257) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51008257
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCN(CC=C)C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t10-,11-,12-,13+/m0/s1
InChIKeyFCKLUYADEWMDCC-ZDEQEGDKSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
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 (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51008257) is (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is C=CCN(CC=C)C(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FCKLUYADEWMDCC-ZDEQEGDKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51008257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).