methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate

C17H21N3O5 — CID 176524525

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate
SMILESCOC(=O)[C@H](CC1C(=C=O)Nc2ncccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21N3O5/c1-17(2,3)25-16(23)20-12(15(22)24-4)8-11-10-6-5-7-18-14(10)19-13(11)9-21/h5-7,11-12H,8H2,1-4H3,(H,18,19)(H,20,23)/t11?,12-/m0/s1
InChIKeyZXGGJUSZNMDFTR-KIYNQFGBSA-N
MW347.37 g/mol
LogP1.76
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate (PubChem CID 176524525) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate
PubChem CID176524525
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate
SMILESCOC(=O)[C@H](CC1C(=C=O)Nc2ncccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21N3O5/c1-17(2,3)25-16(23)20-12(15(22)24-4)8-11-10-6-5-7-18-14(10)19-13(11)9-21/h5-7,11-12H,8H2,1-4H3,(H,18,19)(H,20,23)/t11?,12-/m0/s1
InChIKeyZXGGJUSZNMDFTR-KIYNQFGBSA-N
XLogP1.76
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 178015225
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl (2S)-3-[(3R,4R)-4-ethenyl-2-oxopyrrolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172579486
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458621
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[1-amino-3-(2-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 170631937
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
CID 176706795
CID 176706795
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylpent-4-ynoate;hydrochloride
CID 11313828
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate (CID 176524525) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate is COC(=O)[C@H](CC1C(=C=O)Nc2ncccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate?
The InChIKey is ZXGGJUSZNMDFTR-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-17(2,3)25-16(23)20-12(15(22)24-4)8-11-10-6-5-7-18-14(10)19-13(11)9-21/h5-7,11-12H,8H2,1-4H3,(H,18,19)(H,20,23)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate has a molecular weight of 347.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 176524525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).