tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate

C20H32N2O3 — CID 100983318

IUPACtert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](C=C)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-6-15(16(7-2)18(23)21-12-8-9-13-21)17-11-10-14-22(17)19(24)25-20(3,4)5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16+,17-/m0/s1
InChIKeySSYJCEHPPRSUDT-BBWFWOEESA-N
MW348.49 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate (PubChem CID 100983318) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
PubChem CID100983318
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](C=C)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-6-15(16(7-2)18(23)21-12-8-9-13-21)17-11-10-14-22(17)19(24)25-20(3,4)5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16+,17-/m0/s1
InChIKeySSYJCEHPPRSUDT-BBWFWOEESA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.61
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 (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901
t-Butyl (2s,3s)-2-isobutyl-5-oxo-3-(prop-1-en-2yl)pyrrolidine-1-carboxylate
CID 171975369
tert-butyl (3R)-3-ethenyl-2-[(5R)-2-ethenyl-5-ethylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 58134992
tert-butyl (3R)-2-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidine-1-carbonyl]-3-ethenylpyrrolidine-1-carboxylate
CID 58135006
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 (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)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100980789
tert-butyl (2R)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
CID 100980790
tert-butyl (2R)-2-[(3S,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100980792
tert-butyl (2S)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100983317
tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100983319
tert-butyl (1R,5S)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168683428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate (CID 100983318) is tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate is C=C[C@@H]([C@@H](C=C)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is SSYJCEHPPRSUDT-BBWFWOEESA-N. The full InChI is InChI=1S/C20H32N2O3/c1-6-15(16(7-2)18(23)21-12-8-9-13-21)17-11-10-14-22(17)19(24)25-20(3,4)5/h6-7,15-17H,1-2,8-14H2,3-5H3/t15-,16+,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100983318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).