tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate

C17H28BrNO2 — CID 102583730

IUPACtert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(Br)=C1CCCCCC1
InChIInChI=1S/C17H28BrNO2/c1-17(2,3)21-16(20)19-12-8-11-14(19)15(18)13-9-6-4-5-7-10-13/h14H,4-12H2,1-3H3
InChIKeyKXYAWSGYTJPREI-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.39
Rot. Bonds1

About tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate (PubChem CID 102583730) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate
PubChem CID102583730
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Nametert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(Br)=C1CCCCCC1
InChIInChI=1S/C17H28BrNO2/c1-17(2,3)21-16(20)19-12-8-11-14(19)15(18)13-9-6-4-5-7-10-13/h14H,4-12H2,1-3H3
InChIKeyKXYAWSGYTJPREI-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-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

tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
CID 155769942
CID 155769942
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate (CID 102583730) is tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(Br)=C1CCCCCC1.
What is the InChIKey of tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KXYAWSGYTJPREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-17(2,3)21-16(20)19-12-8-11-14(19)15(18)13-9-6-4-5-7-10-13/h14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102583730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).