(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid

C18H31N3O5 — CID 154920989

IUPAC(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid
SMILESCN(CC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1)C1CCCC1.O=CO
InChIInChI=1S/C17H29N3O3.CH2O2/c1-19(13-5-2-3-6-13)11-15(22)20-10-7-14(21)17(12-20)8-4-9-18-16(17)23;2-1-3/h13-14,21H,2-12H2,1H3,(H,18,23);1H,(H,2,3)/t14-,17+;/m0./s1
InChIKeyMMJTUWBFEATWTB-SQQLFYIASA-N
MW369.46 g/mol
LogP0.05
Rot. Bonds3

About (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid

(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid (PubChem CID 154920989) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid.

Molecular Properties

Compound Name(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid
PubChem CID154920989
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid
SMILESCN(CC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1)C1CCCC1.O=CO
InChIInChI=1S/C17H29N3O3.CH2O2/c1-19(13-5-2-3-6-13)11-15(22)20-10-7-14(21)17(12-20)8-4-9-18-16(17)23;2-1-3/h13-14,21H,2-12H2,1H3,(H,18,23);1H,(H,2,3)/t14-,17+;/m0./s1
InChIKeyMMJTUWBFEATWTB-SQQLFYIASA-N
XLogP0.05
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6R,11R)-11-hydroxy-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163318425
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986
(6R,11R)-8-[2-(4-fluorophenoxy)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164691057
formic acid;(6R,11R)-11-hydroxy-8-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166599048
(6R,11S)-8-[4-(4-chlorophenyl)butanoyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164694799
(6R,11S)-11-hydroxy-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164694482
(6R,11R)-11-hydroxy-8-[2-(1H-indol-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163314517
(6R,11R)-11-hydroxy-8-[4-(trifluoromethyl)benzoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163314836
(6R,11R)-8-[2-(2-chloro-6-fluorophenyl)acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 163305810
(6R,11S)-11-hydroxy-8-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164696122
(6R,11S)-11-hydroxy-8-[2-(2-phenylmethoxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165419324
1-[2-[cyclohexyl(methyl)amino]acetyl]piperidin-4-one
CID 43229388

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid?
The IUPAC name of (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid (CID 154920989) is (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid.
What is the SMILES notation for (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid?
The canonical SMILES for (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid is CN(CC(=O)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1)C1CCCC1.O=CO.
What is the InChIKey of (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid?
The InChIKey is MMJTUWBFEATWTB-SQQLFYIASA-N. The full InChI is InChI=1S/C17H29N3O3.CH2O2/c1-19(13-5-2-3-6-13)11-15(22)20-10-7-14(21)17(12-20)8-4-9-18-16(17)23;2-1-3/h13-14,21H,2-12H2,1H3,(H,18,23);1H,(H,2,3)/t14-,17+;/m0./s1.
What are the key properties of (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid?
(6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid has a molecular weight of 369.46 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-8-[2-[cyclopentyl(methyl)amino]acetyl]-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one;formic acid is sourced from PubChem (CID 154920989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).