1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one

C20H33NO — CID 166922119

IUPAC1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC=C(CC1CC2CCC1(C)C2(C)C)[C@@H]1CCCN1C(=O)CC
InChIInChI=1S/C20H33NO/c1-6-18(22)21-11-7-8-17(21)14(2)12-16-13-15-9-10-20(16,5)19(15,3)4/h15-17H,2,6-13H2,1,3-5H3/t15?,16?,17-,20?/m0/s1
InChIKeyANIRGBJINNQXNH-AUDKGVNFSA-N
MW303.49 g/mol
LogP4.80
Rot. Bonds4

About 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 166922119) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID166922119
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC=C(CC1CC2CCC1(C)C2(C)C)[C@@H]1CCCN1C(=O)CC
InChIInChI=1S/C20H33NO/c1-6-18(22)21-11-7-8-17(21)14(2)12-16-13-15-9-10-20(16,5)19(15,3)4/h15-17H,2,6-13H2,1,3-5H3/t15?,16?,17-,20?/m0/s1
InChIKeyANIRGBJINNQXNH-AUDKGVNFSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one (CID 166922119) is 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one is C=C(CC1CC2CCC1(C)C2(C)C)[C@@H]1CCCN1C(=O)CC.
What is the InChIKey of 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ANIRGBJINNQXNH-AUDKGVNFSA-N. The full InChI is InChI=1S/C20H33NO/c1-6-18(22)21-11-7-8-17(21)14(2)12-16-13-15-9-10-20(16,5)19(15,3)4/h15-17H,2,6-13H2,1,3-5H3/t15?,16?,17-,20?/m0/s1.
What are the key properties of 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 303.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-1-en-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 166922119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).