tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate

C15H17N3O3 — CID 156862388

IUPACtert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccnc(C#N)c2C[C@H]1C=O
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-13-9(8-19)6-11-10(13)4-5-17-12(11)7-16/h4-5,8-9,13H,6H2,1-3H3,(H,18,20)/t9-,13-/m0/s1
InChIKeyVSMJESIZHHJGCZ-ZANVPECISA-N
MW287.32 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate

tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate (PubChem CID 156862388) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate
PubChem CID156862388
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccnc(C#N)c2C[C@H]1C=O
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-13-9(8-19)6-11-10(13)4-5-17-12(11)7-16/h4-5,8-9,13H,6H2,1-3H3,(H,18,20)/t9-,13-/m0/s1
InChIKeyVSMJESIZHHJGCZ-ZANVPECISA-N
XLogP1.89
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl 2-(2-cyano-3-pyridinyl)acetate
CID 135394891
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 178015225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate (CID 156862388) is tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccnc(C#N)c2C[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate?
The InChIKey is VSMJESIZHHJGCZ-ZANVPECISA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,3)21-14(20)18-13-9(8-19)6-11-10(13)4-5-17-12(11)7-16/h4-5,8-9,13H,6H2,1-3H3,(H,18,20)/t9-,13-/m0/s1.
What are the key properties of tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate?
tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate has a molecular weight of 287.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,6R)-1-cyano-6-formyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamate is sourced from PubChem (CID 156862388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).