tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate

C19H28ClN3O3S — CID 42643387

IUPACtert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1
InChIInChI=1S/C19H28ClN3O3S/c1-19(2,3)26-18(25)23-11-13(10-14(23)12-22-8-4-5-9-22)21-17(24)15-6-7-16(20)27-15/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyJSAXEERDGJDXNE-KGLIPLIRSA-N
MW413.97 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 42643387) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID42643387
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Nametert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1
InChIInChI=1S/C19H28ClN3O3S/c1-19(2,3)26-18(25)23-11-13(10-14(23)12-22-8-4-5-9-22)21-17(24)15-6-7-16(20)27-15/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyJSAXEERDGJDXNE-KGLIPLIRSA-N
XLogP3.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 42643386
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 90952897
butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 91175422
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 91192672
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 91278257
tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
CID 74835284
5-chloro-N-[(3R,5S)-5-(methoxymethyl)-1-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 59285244
tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
CID 69042968
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate (CID 42643387) is tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CN1CCCC1.
What is the InChIKey of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is JSAXEERDGJDXNE-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-19(2,3)26-18(25)23-11-13(10-14(23)12-22-8-4-5-9-22)21-17(24)15-6-7-16(20)27-15/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 413.97 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 42643387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).