tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C28H37N3O3S — CID 166594202

IUPACtert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCCCCCCCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C28H37N3O3S/c1-5-6-7-8-9-10-11-19-30(23-16-14-22(15-17-23)25-29-18-21-35-25)26(32)24-13-12-20-31(24)27(33)34-28(2,3)4/h1,14-18,21,24H,6-13,19-20H2,2-4H3/t24-/m0/s1
InChIKeyPIRCDNFNKBXREC-DEOSSOPVSA-N
MW495.69 g/mol
LogP6.52
Rot. Bonds10

About tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166594202) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166594202
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Nametert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCCCCCCCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C28H37N3O3S/c1-5-6-7-8-9-10-11-19-30(23-16-14-22(15-17-23)25-29-18-21-35-25)26(32)24-13-12-20-31(24)27(33)34-28(2,3)4/h1,14-18,21,24H,6-13,19-20H2,2-4H3/t24-/m0/s1
InChIKeyPIRCDNFNKBXREC-DEOSSOPVSA-N
XLogP6.52
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
ethyl (S)-3-(N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoate
CID 166594187
tert-butyl (S)-2-((3-ethoxy-3-oxopropyl)(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594188
(S)-3-(1-(tert-butoxycarbonyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoic acid
CID 166594189
(S)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594190
(S)-1-((S)-2-amino-3,3-dimethylbutanoyl)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594191
(S)-N-(non-8-yn-1-yl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594201
1-(azetidin-1-yl)-2-[N-methyl-4-(1,3-thiazol-2-yl)anilino]ethanone
CID 122154585
N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110289999
1-[(2-fluorophenyl)methyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 110628959
1-[(2E)-2-methyl-2-buten-1-yl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide
CID 45178276
1-propyl-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide
CID 45211692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166594202) is tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is C#CCCCCCCCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PIRCDNFNKBXREC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-5-6-7-8-9-10-11-19-30(23-16-14-22(15-17-23)25-29-18-21-35-25)26(32)24-13-12-20-31(24)27(33)34-28(2,3)4/h1,14-18,21,24H,6-13,19-20H2,2-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 495.69 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166594202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).