(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C19H27NO3 — CID 98301189

IUPAC(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C2=C(C)C
InChIInChI=1S/C19H27NO3/c1-6-19(7-2,8-3)20-17(21)15-12-9-10-13(14(12)11(4)5)16(15)18(22)23/h1,12-13,15-16H,7-10H2,2-5H3,(H,20,21)(H,22,23)/t12-,13-,15+,16+/m1/s1
InChIKeyZICYFJFBRYHUNY-VDERGJSUSA-N
MW317.43 g/mol
LogP2.99
Rot. Bonds5

About (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98301189) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98301189
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C2=C(C)C
InChIInChI=1S/C19H27NO3/c1-6-19(7-2,8-3)20-17(21)15-12-9-10-13(14(12)11(4)5)16(15)18(22)23/h1,12-13,15-16H,7-10H2,2-5H3,(H,20,21)(H,22,23)/t12-,13-,15+,16+/m1/s1
InChIKeyZICYFJFBRYHUNY-VDERGJSUSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 98301189) is (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@@H]1C2=C(C)C.
What is the InChIKey of (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZICYFJFBRYHUNY-VDERGJSUSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-19(7-2,8-3)20-17(21)15-12-9-10-13(14(12)11(4)5)16(15)18(22)23/h1,12-13,15-16H,7-10H2,2-5H3,(H,20,21)(H,22,23)/t12-,13-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-(3-ethylpent-1-yn-3-ylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).