benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

C24H30F3NO4 — CID 89348110

IUPACbenzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCC1COCCC1N(C(=O)C(F)(F)F)[C@@H]1C=C[C@@](C(=O)OCc2ccccc2)(C(C)C)C1
InChIInChI=1S/C24H30F3NO4/c1-16(2)23(22(30)32-15-18-7-5-4-6-8-18)11-9-19(13-23)28(21(29)24(25,26)27)20-10-12-31-14-17(20)3/h4-9,11,16-17,19-20H,10,12-15H2,1-3H3/t17?,19-,20?,23+/m1/s1
InChIKeyIDDYTZBFDJJPMA-BWLPEJSISA-N
MW453.50 g/mol
LogP4.52
Rot. Bonds6

About benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate

benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 89348110) has the molecular formula C24H30F3NO4 and a molecular weight of 453.50 g/mol. Its IUPAC name is benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
PubChem CID89348110
Molecular FormulaC24H30F3NO4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Namebenzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESCC1COCCC1N(C(=O)C(F)(F)F)[C@@H]1C=C[C@@](C(=O)OCc2ccccc2)(C(C)C)C1
InChIInChI=1S/C24H30F3NO4/c1-16(2)23(22(30)32-15-18-7-5-4-6-8-18)11-9-19(13-23)28(21(29)24(25,26)27)20-10-12-31-14-17(20)3/h4-9,11,16-17,19-20H,10,12-15H2,1-3H3/t17?,19-,20?,23+/m1/s1
InChIKeyIDDYTZBFDJJPMA-BWLPEJSISA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 89348110) is benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is CC1COCCC1N(C(=O)C(F)(F)F)[C@@H]1C=C[C@@](C(=O)OCc2ccccc2)(C(C)C)C1.
What is the InChIKey of benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is IDDYTZBFDJJPMA-BWLPEJSISA-N. The full InChI is InChI=1S/C24H30F3NO4/c1-16(2)23(22(30)32-15-18-7-5-4-6-8-18)11-9-19(13-23)28(21(29)24(25,26)27)20-10-12-31-14-17(20)3/h4-9,11,16-17,19-20H,10,12-15H2,1-3H3/t17?,19-,20?,23+/m1/s1.
What are the key properties of benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate?
benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S)-4-[(3-methyloxan-4-yl)-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 89348110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).