tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate

C22H27N3O3 — CID 139048627

IUPACtert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
SMILESC[C@@H](C(=O)N1CCc2cccnc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-15(20(26)25-14-12-17-11-8-13-23-19(17)25)18(16-9-6-5-7-10-16)24-21(27)28-22(2,3)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,27)/t15-,18-/m1/s1
InChIKeyMDANGQAICCJJRS-CRAIPNDOSA-N
MW381.48 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate (PubChem CID 139048627) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
PubChem CID139048627
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate
SMILESC[C@@H](C(=O)N1CCc2cccnc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-15(20(26)25-14-12-17-11-8-13-23-19(17)25)18(16-9-6-5-7-10-16)24-21(27)28-22(2,3)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,27)/t15-,18-/m1/s1
InChIKeyMDANGQAICCJJRS-CRAIPNDOSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
CID 177465399
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
CID 135004110
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate (CID 139048627) is tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate is C[C@@H](C(=O)N1CCc2cccnc21)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is MDANGQAICCJJRS-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(20(26)25-14-12-17-11-8-13-23-19(17)25)18(16-9-6-5-7-10-16)24-21(27)28-22(2,3)4/h5-11,13,15,18H,12,14H2,1-4H3,(H,24,27)/t15-,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-methyl-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 139048627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).