tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate

C20H33ClN2O3 — CID 100980789

IUPACtert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]([C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](CCCl)C(=O)N1CCCC1
InChIInChI=1S/C20H33ClN2O3/c1-5-15(16(10-11-21)18(24)22-12-6-7-13-22)17-9-8-14-23(17)19(25)26-20(2,3)4/h5,15-17H,1,6-14H2,2-4H3/t15-,16+,17+/m0/s1
InChIKeyRNIQPHVXJUZUHN-GVDBMIGSSA-N
MW384.95 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 100980789) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID100980789
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Nametert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@H]([C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](CCCl)C(=O)N1CCCC1
InChIInChI=1S/C20H33ClN2O3/c1-5-15(16(10-11-21)18(24)22-12-6-7-13-22)17-9-8-14-23(17)19(25)26-20(2,3)4/h5,15-17H,1,6-14H2,2-4H3/t15-,16+,17+/m0/s1
InChIKeyRNIQPHVXJUZUHN-GVDBMIGSSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 54.06
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)-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
tert-butyl (2S)-2-[(3R,4R)-4-chloro-5-oxo-5-pyrrolidin-1-ylpent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 100983319

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate (CID 100980789) is tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate is C=C[C@H]([C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](CCCl)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is RNIQPHVXJUZUHN-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H33ClN2O3/c1-5-15(16(10-11-21)18(24)22-12-6-7-13-22)17-9-8-14-23(17)19(25)26-20(2,3)4/h5,15-17H,1,6-14H2,2-4H3/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 384.95 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3S,4R)-6-chloro-4-(pyrrolidine-1-carbonyl)hex-1-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100980789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).