(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H25N5O3 — CID 97133418

IUPAC(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCn1ncnc1CN1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2
InChIInChI=1S/C16H25N5O3/c1-3-21-14(17-11-18-21)9-19-6-4-16(5-7-19)8-13(15(23)24)20(10-16)12(2)22/h11,13H,3-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyRSDAIBPBIFHAKE-ZDUSSCGKSA-N
MW335.41 g/mol
LogP0.59
Rot. Bonds4

About (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97133418) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97133418
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCn1ncnc1CN1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2
InChIInChI=1S/C16H25N5O3/c1-3-21-14(17-11-18-21)9-19-6-4-16(5-7-19)8-13(15(23)24)20(10-16)12(2)22/h11,13H,3-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyRSDAIBPBIFHAKE-ZDUSSCGKSA-N
XLogP0.59
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97133418) is (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCn1ncnc1CN1CCC2(CC1)C[C@@H](C(=O)O)N(C(C)=O)C2.
What is the InChIKey of (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RSDAIBPBIFHAKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-3-21-14(17-11-18-21)9-19-6-4-16(5-7-19)8-13(15(23)24)20(10-16)12(2)22/h11,13H,3-10H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97133418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).