cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate

C15H16F3NO4 — CID 143598872

IUPACcyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
SMILESO=C(OCC1=CC=CCC=C1)N1CC[C@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)13(20)23-12-7-8-19(9-12)14(21)22-10-11-5-3-1-2-4-6-11/h1,3-6,12H,2,7-10H2/t12-/m0/s1
InChIKeyXCPOWQZWWJUTHZ-LBPRGKRZSA-N
MW331.29 g/mol
LogP2.75
Rot. Bonds3

About cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate

cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate (PubChem CID 143598872) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
PubChem CID143598872
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namecyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
SMILESO=C(OCC1=CC=CCC=C1)N1CC[C@H](OC(=O)C(F)(F)F)C1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)13(20)23-12-7-8-19(9-12)14(21)22-10-11-5-3-1-2-4-6-11/h1,3-6,12H,2,7-10H2/t12-/m0/s1
InChIKeyXCPOWQZWWJUTHZ-LBPRGKRZSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate
CID 71102630
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl (3S)-4-carbamimidoyl-3-methylpiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 159381480
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid
CID 129171639
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate (CID 143598872) is cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate is O=C(OCC1=CC=CCC=C1)N1CC[C@H](OC(=O)C(F)(F)F)C1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
The InChIKey is XCPOWQZWWJUTHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)13(20)23-12-7-8-19(9-12)14(21)22-10-11-5-3-1-2-4-6-11/h1,3-6,12H,2,7-10H2/t12-/m0/s1.
What are the key properties of cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate?
cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate has a molecular weight of 331.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-ylmethyl (3S)-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 143598872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).