tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

C20H21N3O4 — CID 154465946

IUPACtert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(NC(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C20H21N3O4/c1-20(2,3)27-19(25)23-10-9-15-11-16(12-21-17(15)23)22-18(24)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyBFZVOUWXWQEPSW-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 154465946) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID154465946
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nametert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(NC(=O)OCc3ccccc3)cnc21
InChIInChI=1S/C20H21N3O4/c1-20(2,3)27-19(25)23-10-9-15-11-16(12-21-17(15)23)22-18(24)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyBFZVOUWXWQEPSW-UHFFFAOYSA-N
XLogP4.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 178147985
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
5-O-benzyl 1-O-tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1,5-dicarboxylate
CID 142728122
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
CID 131742397
tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate
CID 10620874
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 154465946) is tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(NC(=O)OCc3ccccc3)cnc21.
What is the InChIKey of tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is BFZVOUWXWQEPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)27-19(25)23-10-9-15-11-16(12-21-17(15)23)22-18(24)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxycarbonylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 154465946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).