tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H26N2O3 — CID 153468143

IUPACtert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC1=CC(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-12-7-13(18)9-17(12)11-5-6-14(8-11)20-4/h8,11-13H,5-7,9-10H2,1-4H3/t11?,12-,13-/m0/s1
InChIKeyZBQFIDXOUDHBOU-SPOOISQMSA-N
MW294.39 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 153468143) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID153468143
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC1=CC(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-12-7-13(18)9-17(12)11-5-6-14(8-11)20-4/h8,11-13H,5-7,9-10H2,1-4H3/t11?,12-,13-/m0/s1
InChIKeyZBQFIDXOUDHBOU-SPOOISQMSA-N
XLogP2.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-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 4-[(1R)-3-methoxycyclopent-2-en-1-yl]piperazine-1-carboxylate
CID 153468131
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 76741177
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91236475
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66649755
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 153468143) is tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC1=CC(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZBQFIDXOUDHBOU-SPOOISQMSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-12-7-13(18)9-17(12)11-5-6-14(8-11)20-4/h8,11-13H,5-7,9-10H2,1-4H3/t11?,12-,13-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(3-methoxycyclopent-2-en-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 153468143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).