ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

About ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 126555484) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name	ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID	126555484
Molecular Formula	C21H38N4O3
Molecular Weight	394.56 g/mol
Exact Mass	394.29
IUPAC Name	ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILES	CCOC(=O)N1CC2(CCC(N3CCC([C@@H]4CCCN4C(O)NC)CC3)C2)C1
InChI	InChI=1S/C21H38N4O3/c1-3-28-20(27)24-14-21(15-24)9-6-17(13-21)23-11-7-16(8-12-23)18-5-4-10-25(18)19(26)22-2/h16-19,22,26H,3-15H2,1-2H3/t17?,18-,19?/m0/s1
InChIKey	APDYTHSBMFSAFF-XBMUEBEBSA-N
XLogP	1.67
TPSA	68.28 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 126555484) is ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCC([C@@H]4CCCN4C(O)NC)CC3)C2)C1.

What is the InChIKey of ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is APDYTHSBMFSAFF-XBMUEBEBSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-3-28-20(27)24-14-21(15-24)9-6-17(13-21)23-11-7-16(8-12-23)18-5-4-10-25(18)19(26)22-2/h16-19,22,26H,3-15H2,1-2H3/t17?,18-,19?/m0/s1.

What are the key properties of ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[(2S)-1-[hydroxy(methylamino)methyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 126555484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).