tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate

C20H29N5O3 — CID 166400052

IUPACtert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCc1c(NC(=O)NC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cnc2[nH]ccc12
InChIInChI=1S/C20H29N5O3/c1-12-14-7-8-21-16(14)22-10-15(12)24-17(26)23-13-9-20(5,6)25(11-13)18(27)28-19(2,3)4/h7-8,10,13H,9,11H2,1-6H3,(H,21,22)(H2,23,24,26)
InChIKeyNEYKXVFHHDVZAC-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 166400052) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate
PubChem CID166400052
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate
SMILESCc1c(NC(=O)NC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cnc2[nH]ccc12
InChIInChI=1S/C20H29N5O3/c1-12-14-7-8-21-16(14)22-10-15(12)24-17(26)23-13-9-20(5,6)25(11-13)18(27)28-19(2,3)4/h7-8,10,13H,9,11H2,1-6H3,(H,21,22)(H2,23,24,26)
InChIKeyNEYKXVFHHDVZAC-UHFFFAOYSA-N
XLogP3.78
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetamide
CID 90287303
6,6-dimethyl-N-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)heptanamide
CID 166365272
N-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,4-dithiane-2-carboxamide
CID 136561586
1-methyl-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1-oxothian-4-yl)urea
CID 167863057
1-(1-hydroxy-2-methylhexan-2-yl)-3-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)urea
CID 166280991
tert-butyl N-[1-[5-[(3-bromo-2-hydroxy-2-methylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123531793
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
CID 158592418
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
CID 156639620
CID 156639620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate (CID 166400052) is tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate is Cc1c(NC(=O)NC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)cnc2[nH]ccc12.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is NEYKXVFHHDVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-12-14-7-8-21-16(14)22-10-15(12)24-17(26)23-13-9-20(5,6)25(11-13)18(27)28-19(2,3)4/h7-8,10,13H,9,11H2,1-6H3,(H,21,22)(H2,23,24,26).
What are the key properties of tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate?
tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166400052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).