methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate

C19H30N4O3 — CID 96572132

IUPACmethyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate
SMILESCCN1C[C@@]2(CCCN(Cc3cnn(CCC(=O)OC)c3)C2)CCC1=O
InChIInChI=1S/C19H30N4O3/c1-3-22-15-19(8-5-17(22)24)7-4-9-21(14-19)12-16-11-20-23(13-16)10-6-18(25)26-2/h11,13H,3-10,12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyBZPSHWPFXPHWLC-IBGZPJMESA-N
MW362.47 g/mol
LogP1.67
Rot. Bonds6

About methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate

methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate (PubChem CID 96572132) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate
PubChem CID96572132
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Namemethyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate
SMILESCCN1C[C@@]2(CCCN(Cc3cnn(CCC(=O)OC)c3)C2)CCC1=O
InChIInChI=1S/C19H30N4O3/c1-3-22-15-19(8-5-17(22)24)7-4-9-21(14-19)12-16-11-20-23(13-16)10-6-18(25)26-2/h11,13H,3-10,12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyBZPSHWPFXPHWLC-IBGZPJMESA-N
XLogP1.67
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
CID 72902704
8-[(1-ethylpyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72920947
8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70764812
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70782523
4-[[(6R)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzamide
CID 97141995
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97153299
(6S)-2-butyl-8-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97121383
(6R)-2-butyl-8-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97121384
(6R)-2-ethyl-8-(2-phenoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896690
(6R)-8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576588
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
CID 70753605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate (CID 96572132) is methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate is CCN1C[C@@]2(CCCN(Cc3cnn(CCC(=O)OC)c3)C2)CCC1=O.
What is the InChIKey of methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate?
The InChIKey is BZPSHWPFXPHWLC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N4O3/c1-3-22-15-19(8-5-17(22)24)7-4-9-21(14-19)12-16-11-20-23(13-16)10-6-18(25)26-2/h11,13H,3-10,12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate?
methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate has a molecular weight of 362.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(6S)-2-ethyl-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 96572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).