tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H30N2O3 — CID 168683428

IUPACtert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1CC(=O)N(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N2O3/c1-5-13-10-17(22)20(11-13)12-14-8-15-6-7-16(9-14)21(15)18(23)24-19(2,3)4/h5,13-16H,1,6-12H2,2-4H3/t13?,14?,15-,16+
InChIKeySWTCDRLNCIAFGV-STONLHKKSA-N
MW334.46 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168683428) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168683428
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC1CC(=O)N(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30N2O3/c1-5-13-10-17(22)20(11-13)12-14-8-15-6-7-16(9-14)21(15)18(23)24-19(2,3)4/h5,13-16H,1,6-12H2,2-4H3/t13?,14?,15-,16+
InChIKeySWTCDRLNCIAFGV-STONLHKKSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353
tert-butyl (2S)-2-[(3S,4R)-4-methyl-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 11045979
tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71818116
tert-butyl (2R)-2-[(3S,4R)-4-methyl-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100980788
tert-butyl (2R)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
CID 100980790
tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
CID 100983318
Tert-butyl 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-2-yl]pyrrolidine-1-carboxylate
CID 121564346
tert-butyl (3S)-3-[(2R)-1-(cyclopent-3-ene-1-carbonyl)piperidin-2-yl]pyrrolidine-1-carboxylate
CID 124259310
tert-butyl (3R)-3-[(2R)-1-(cyclopent-3-ene-1-carbonyl)piperidin-2-yl]pyrrolidine-1-carboxylate
CID 124259311
tert-butyl (3S)-3-[(2S)-1-(cyclopent-3-ene-1-carbonyl)piperidin-2-yl]pyrrolidine-1-carboxylate
CID 124259312
tert-butyl (3R)-3-[(2S)-1-(cyclopent-3-ene-1-carbonyl)piperidin-2-yl]pyrrolidine-1-carboxylate
CID 124259313
tert-butyl (1S,5R)-6-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168683426

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168683428) is tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CC1CC(=O)N(CC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SWTCDRLNCIAFGV-STONLHKKSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-5-13-10-17(22)20(11-13)12-14-8-15-6-7-16(9-14)21(15)18(23)24-19(2,3)4/h5,13-16H,1,6-12H2,2-4H3/t13?,14?,15-,16+.
What are the key properties of tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168683428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).