tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate

C20H23FN4O3 — CID 97305959

IUPACtert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCc1cc(F)cc2[nH]c(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C#N)cc12
InChIInChI=1S/C20H23FN4O3/c1-11-5-13(21)6-15-14(11)7-16(23-15)18(26)24-17-10-25(9-12(17)8-22)19(27)28-20(2,3)4/h5-7,12,17,23H,9-10H2,1-4H3,(H,24,26)/t12-,17-/m0/s1
InChIKeyYKMUBQVFFBSPIB-SJCJKPOMSA-N
MW386.43 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 97305959) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID97305959
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCc1cc(F)cc2[nH]c(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C#N)cc12
InChIInChI=1S/C20H23FN4O3/c1-11-5-13(21)6-15-14(11)7-16(23-15)18(26)24-17-10-25(9-12(17)8-22)19(27)28-20(2,3)4/h5-7,12,17,23H,9-10H2,1-4H3,(H,24,26)/t12-,17-/m0/s1
InChIKeyYKMUBQVFFBSPIB-SJCJKPOMSA-N
XLogP3.10
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
CID 130667425
tert-butyl 4-[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55990011
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 97342026
tert-butyl 3-cyano-4-[(3-cyclopentyl-2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 75456605
N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-6-methoxy-4-methyl-1H-indole-2-carboxamide
CID 166355477
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl (3S,4R)-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077993
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate (CID 97305959) is tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate is Cc1cc(F)cc2[nH]c(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C#N)cc12.
What is the InChIKey of tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is YKMUBQVFFBSPIB-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-11-5-13(21)6-15-14(11)7-16(23-15)18(26)24-17-10-25(9-12(17)8-22)19(27)28-20(2,3)4/h5-7,12,17,23H,9-10H2,1-4H3,(H,24,26)/t12-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-cyano-4-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97305959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).