N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride

C21H32ClN3O5 — CID 154916262

IUPACN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
SMILESCNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)COc1ccccc1)[C@@H](O)CO2.Cl
InChIInChI=1S/C21H31N3O5.ClH/c1-20(23-18(26)14-28-16-6-4-3-5-7-16)15-21(29-13-17(20)25)8-10-24(11-9-21)19(27)12-22-2;/h3-7,17,22,25H,8-15H2,1-2H3,(H,23,26);1H/t17-,20-;/m0./s1
InChIKeyUMRVOLQXZUSQKF-ZHXLSBKVSA-N
MW441.96 g/mol
LogP0.72
Rot. Bonds6

About N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride

N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride (PubChem CID 154916262) has the molecular formula C21H32ClN3O5 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
PubChem CID154916262
Molecular FormulaC21H32ClN3O5
Molecular Weight441.96 g/mol
Exact Mass441.20
IUPAC NameN-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
SMILESCNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)COc1ccccc1)[C@@H](O)CO2.Cl
InChIInChI=1S/C21H31N3O5.ClH/c1-20(23-18(26)14-28-16-6-4-3-5-7-16)15-21(29-13-17(20)25)8-10-24(11-9-21)19(27)12-22-2;/h3-7,17,22,25H,8-15H2,1-2H3,(H,23,26);1H/t17-,20-;/m0./s1
InChIKeyUMRVOLQXZUSQKF-ZHXLSBKVSA-N
XLogP0.72
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide
CID 135095062
N-[(3S,4R)-3-hydroxy-4-methyl-9-[2-(2-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 166614505
2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137337369
N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449
4-hydroxy-1-[2-[(2-phenoxyacetyl)amino]acetyl]piperidine-4-carboxylic acid
CID 120528193
N-(2-oxo-2-piperazin-1-ylethyl)-2-phenoxyacetamide;hydrochloride
CID 119402544
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
N-[(3S,4R)-3-hydroxy-9-(imidazo[1,2-a]pyridine-6-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 165427502
N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137338248
N-(2-oxo-2-piperazin-1-ylethyl)-2-phenoxyacetamide
CID 28708779
2-(2-chlorophenyl)-N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135118571
1-[(3S)-3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-phenoxypropan-1-one
CID 97418875

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride (CID 154916262) is N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride is CNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)COc1ccccc1)[C@@H](O)CO2.Cl.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride?
The InChIKey is UMRVOLQXZUSQKF-ZHXLSBKVSA-N. The full InChI is InChI=1S/C21H31N3O5.ClH/c1-20(23-18(26)14-28-16-6-4-3-5-7-16)15-21(29-13-17(20)25)8-10-24(11-9-21)19(27)12-22-2;/h3-7,17,22,25H,8-15H2,1-2H3,(H,23,26);1H/t17-,20-;/m0./s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride?
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride is sourced from PubChem (CID 154916262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).