tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

C12H20N2O3 — CID 129407483

IUPACtert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)N[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-10(15)13-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyUNUGNCLUUCHAMY-RKDXNWHRSA-N
MW240.30 g/mol
LogP1.13
Rot. Bonds

About tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 129407483) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID129407483
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)N[C@@H]2C1
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-10(15)13-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyUNUGNCLUUCHAMY-RKDXNWHRSA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 155892275
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate (CID 129407483) is tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)N[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is UNUGNCLUUCHAMY-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-5-4-8-6-10(15)13-9(8)7-14/h8-9H,4-7H2,1-3H3,(H,13,15)/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate?
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 129407483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).