(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C19H25N3O5 — CID 97438206

IUPAC(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCC(=O)NC[C@H]1CCC2(CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C19H25N3O5/c1-13(23)20-11-15-4-5-19(27-15)6-8-22(9-7-19)18(24)21-14-2-3-16-17(10-14)26-12-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyNBVKSSLWTVNGAI-OAHLLOKOSA-N
MW375.43 g/mol
LogP2.10
Rot. Bonds3

About (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 97438206) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID97438206
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCC(=O)NC[C@H]1CCC2(CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)O1
InChIInChI=1S/C19H25N3O5/c1-13(23)20-11-15-4-5-19(27-15)6-8-22(9-7-19)18(24)21-14-2-3-16-17(10-14)26-12-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1
InChIKeyNBVKSSLWTVNGAI-OAHLLOKOSA-N
XLogP2.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 47136087
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CID 970148
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 94820143
N-(1,3-benzodioxol-5-yl)-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
CID 90493851
4-(1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111704
N-(1,3-benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950080
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
N-(1,3-benzodioxol-5-yl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109293

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 97438206) is (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is CC(=O)NC[C@H]1CCC2(CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)O1.
What is the InChIKey of (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is NBVKSSLWTVNGAI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-13(23)20-11-15-4-5-19(27-15)6-8-22(9-7-19)18(24)21-14-2-3-16-17(10-14)26-12-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
(2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetamidomethyl)-N-(1,3-benzodioxol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 97438206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).