N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

C22H31N3O5 — CID 14155492

IUPACN-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCN(C(=O)COc1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIInChI=1S/C22H31N3O5/c1-23(21(26)16-29-18-7-4-6-17(14-18)25(27)28)19-8-10-22(9-5-13-30-22)15-20(19)24-11-2-3-12-24/h4,6-7,14,19-20H,2-3,5,8-13,15-16H2,1H3/t19-,20-,22-/m1/s1
InChIKeyRKZZSBJQERARGS-KCZVDYSFSA-N
MW417.51 g/mol
LogP3.00
Rot. Bonds6

About N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide (PubChem CID 14155492) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
PubChem CID14155492
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC NameN-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
SMILESCN(C(=O)COc1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIInChI=1S/C22H31N3O5/c1-23(21(26)16-29-18-7-4-6-17(14-18)25(27)28)19-8-10-22(9-5-13-30-22)15-20(19)24-11-2-3-12-24/h4,6-7,14,19-20H,2-3,5,8-13,15-16H2,1H3/t19-,20-,22-/m1/s1
InChIKeyRKZZSBJQERARGS-KCZVDYSFSA-N
XLogP3.00
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
CID 18641708
N-methyl-2-naphthalen-1-yloxy-N-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide
CID 14155457
2-cyclopenta[b]pyran-2-yl-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;hydrochloride
CID 70179281
2-(1-benzofuran-2-yl)-N-methyl-N-[(5S,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
CID 22837715
N-methyl-2-phenoxy-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877991
2-(2,3-dihydro-1-benzofuran-4-yl)-N-methyl-N-[(5S,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
CID 14986779
N-methyl-N-[(5S,7S,8S)-7-[methyl(prop-2-ynyl)amino]-1-oxaspiro[4.5]decan-8-yl]-2-phenoxyacetamide
CID 22837720
2-(1-benzofuran-4-yl)-N-methyl-N-[(5S,7R,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
CID 22860071
N-methyl-2-phenoxy-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 14040444
2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;methanesulfonic acid
CID 11957718
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The IUPAC name of N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide (CID 14155492) is N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide.
What is the SMILES notation for N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The canonical SMILES for N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide is CN(C(=O)COc1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1.
What is the InChIKey of N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
The InChIKey is RKZZSBJQERARGS-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-23(21(26)16-29-18-7-4-6-17(14-18)25(27)28)19-8-10-22(9-5-13-30-22)15-20(19)24-11-2-3-12-24/h4,6-7,14,19-20H,2-3,5,8-13,15-16H2,1H3/t19-,20-,22-/m1/s1.
What are the key properties of N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide?
N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitrophenoxy)-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide is sourced from PubChem (CID 14155492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).