tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate

C17H21N3O2 — CID 86639535

IUPACtert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-12-7-6-11(9-12)13-10-19-14-5-4-8-18-15(13)14/h4-5,8-10,12,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyRNBOSNLSCBLZOB-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate

tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate (PubChem CID 86639535) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate
PubChem CID86639535
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-12-7-6-11(9-12)13-10-19-14-5-4-8-18-15(13)14/h4-5,8-10,12,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyRNBOSNLSCBLZOB-UHFFFAOYSA-N
XLogP3.63
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate
CID 91544474
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[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate
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tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid
CID 68551343
[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-3-en-1-yl]carbamic acid
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tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
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[1-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-4-yl] N-tert-butylcarbamate
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tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
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tert-butyl N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 178015225
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143765594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate (CID 86639535) is tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=C(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is RNBOSNLSCBLZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-12-7-6-11(9-12)13-10-19-14-5-4-8-18-15(13)14/h4-5,8-10,12,19H,6-7H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 86639535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).