tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C17H28N4O2 — CID 134364793

IUPACtert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCn1cc(CN2CC3CCN(C(=O)OC(C)(C)C)CC3C2)cn1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-6-5-14-10-20(11-15(14)12-21)9-13-7-18-19(4)8-13/h7-8,14-15H,5-6,9-12H2,1-4H3
InChIKeyWRCFKGVSXGKYCM-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 134364793) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID134364793
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCn1cc(CN2CC3CCN(C(=O)OC(C)(C)C)CC3C2)cn1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-6-5-14-10-20(11-15(14)12-21)9-13-7-18-19(4)8-13/h7-8,14-15H,5-6,9-12H2,1-4H3
InChIKeyWRCFKGVSXGKYCM-UHFFFAOYSA-N
XLogP2.11
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aR,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021745
tert-butyl 4-[2-(1-methylpyrazol-4-yl)ethylamino]piperidine-1-carboxylate
CID 103729464
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (2S,3S)-2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 97337224
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 3-methyl-3-[(1-methylpyrazol-4-yl)methoxy]pyrrolidine-1-carboxylate
CID 83206642
tert-butyl N-[(1R)-1-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]ethyl]carbamate
CID 97086168
tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 166301409
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 134364793) is tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is Cn1cc(CN2CC3CCN(C(=O)OC(C)(C)C)CC3C2)cn1.
What is the InChIKey of tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is WRCFKGVSXGKYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)21-6-5-14-10-20(11-15(14)12-21)9-13-7-18-19(4)8-13/h7-8,14-15H,5-6,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 134364793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).