3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C17H30N4O4 — CID 70731842

IUPAC3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)CCCN1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)OC1=O
InChIInChI=1S/C17H30N4O4/c1-19(2)6-3-7-21-12-17(25-16(21)24)4-8-20(9-5-17)15(23)14-10-13(22)11-18-14/h13-14,18,22H,3-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPLTKSKNZLHREAV-KGLIPLIRSA-N
MW354.45 g/mol
LogP-0.53
Rot. Bonds5

About 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70731842) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70731842
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN(C)CCCN1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)OC1=O
InChIInChI=1S/C17H30N4O4/c1-19(2)6-3-7-21-12-17(25-16(21)24)4-8-20(9-5-17)15(23)14-10-13(22)11-18-14/h13-14,18,22H,3-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPLTKSKNZLHREAV-KGLIPLIRSA-N
XLogP-0.53
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70731842) is 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN(C)CCCN1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)OC1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PLTKSKNZLHREAV-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-19(2)6-3-7-21-12-17(25-16(21)24)4-8-20(9-5-17)15(23)14-10-13(22)11-18-14/h13-14,18,22H,3-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 354.45 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70731842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).