tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate

C16H25N3O4 — CID 171884997

IUPACtert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cnc2c(c1)CCN2
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)18-7-5-12(20)13(21)11-8-10-4-6-17-14(10)19-9-11/h8-9,12-13,20-21H,4-7H2,1-3H3,(H,17,19)(H,18,22)
InChIKeyZZVLWQBUHSMYBN-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.36
Rot. Bonds5

About tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884997) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884997
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cnc2c(c1)CCN2
InChIInChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)18-7-5-12(20)13(21)11-8-10-4-6-17-14(10)19-9-11/h8-9,12-13,20-21H,4-7H2,1-3H3,(H,17,19)(H,18,22)
InChIKeyZZVLWQBUHSMYBN-UHFFFAOYSA-N
XLogP1.36
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate with MolForge

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Related Compounds

5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
3-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylic acid
CID 171885219
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
3-chloro-1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)propane-1,2-diol
CID 171862190
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171884997) is tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cnc2c(c1)CCN2.
What is the InChIKey of tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ZZVLWQBUHSMYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-16(2,3)23-15(22)18-7-5-12(20)13(21)11-8-10-4-6-17-14(10)19-9-11/h8-9,12-13,20-21H,4-7H2,1-3H3,(H,17,19)(H,18,22).
What are the key properties of tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).