tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate

C18H29ClN2O3 — CID 100983319

IUPACtert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](Cl)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O3/c1-5-13(15(19)16(22)20-10-6-7-11-20)14-9-8-12-21(14)17(23)24-18(2,3)4/h5,13-15H,1,6-12H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyNWSMOYWVNSEUEA-QLFBSQMISA-N
MW356.89 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 100983319) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID100983319
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Nametert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H]([C@@H](Cl)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O3/c1-5-13(15(19)16(22)20-10-6-7-11-20)14-9-8-12-21(14)17(23)24-18(2,3)4/h5,13-15H,1,6-12H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyNWSMOYWVNSEUEA-QLFBSQMISA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(3S,4R)-4-(pyrrolidine-1-carbonyl)hexa-1,5-dien-3-yl]pyrrolidine-1-carboxylate
CID 100983318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate (CID 100983319) is tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate is C=C[C@@H]([C@@H](Cl)C(=O)N1CCCC1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is NWSMOYWVNSEUEA-QLFBSQMISA-N. The full InChI is InChI=1S/C18H29ClN2O3/c1-5-13(15(19)16(22)20-10-6-7-11-20)14-9-8-12-21(14)17(23)24-18(2,3)4/h5,13-15H,1,6-12H2,2-4H3/t13-,14+,15-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 356.89 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100983319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).