(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H28N2O3 — CID 97130329

IUPAC(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1
InChIInChI=1S/C21H28N2O3/c24-18(25)17-14-20(15-22-17)10-12-23(13-11-20)19(26)21(8-4-5-9-21)16-6-2-1-3-7-16/h1-3,6-7,17,22H,4-5,8-15H2,(H,24,25)/t17-/m0/s1
InChIKeyIXZPJFCEUAAJDB-KRWDZBQOSA-N
MW356.47 g/mol
LogP2.55
Rot. Bonds3

About (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97130329) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97130329
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1
InChIInChI=1S/C21H28N2O3/c24-18(25)17-14-20(15-22-17)10-12-23(13-11-20)19(26)21(8-4-5-9-21)16-6-2-1-3-7-16/h1-3,6-7,17,22H,4-5,8-15H2,(H,24,25)/t17-/m0/s1
InChIKeyIXZPJFCEUAAJDB-KRWDZBQOSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97130329) is (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1.
What is the InChIKey of (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IXZPJFCEUAAJDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-18(25)17-14-20(15-22-17)10-12-23(13-11-20)19(26)21(8-4-5-9-21)16-6-2-1-3-7-16/h1-3,6-7,17,22H,4-5,8-15H2,(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97130329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).