tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

C19H25N3O3S — CID 99812993

IUPACtert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1sccc1-n1cccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-14(13-22)20(4)17(23)16-15(8-12-26-16)21-9-5-6-10-21/h5-6,8-10,12,14H,7,11,13H2,1-4H3/t14-/m0/s1
InChIKeySLRDXYFRUCSVNS-AWEZNQCLSA-N
MW375.49 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 99812993) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID99812993
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1sccc1-n1cccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-14(13-22)20(4)17(23)16-15(8-12-26-16)21-9-5-6-10-21/h5-6,8-10,12,14H,7,11,13H2,1-4H3/t14-/m0/s1
InChIKeySLRDXYFRUCSVNS-AWEZNQCLSA-N
XLogP3.62
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 86813227
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
tert-butyl 3-[formyl(methyl)amino]pyrrolidine-1-carboxylate
CID 173143855
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 99812993) is tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is CN(C(=O)c1sccc1-n1cccc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SLRDXYFRUCSVNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)22-11-7-14(13-22)20(4)17(23)16-15(8-12-26-16)21-9-5-6-10-21/h5-6,8-10,12,14H,7,11,13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99812993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).