(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C18H29N3O4 — CID 97150258

IUPAC(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)CN1CCCC1)CC2
InChIInChI=1S/C18H29N3O4/c1-14(17(24)25)21-13-18(5-4-15(21)22)6-10-20(11-7-18)16(23)12-19-8-2-3-9-19/h14H,2-13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyOIHGLXJZUZXKKB-AWEZNQCLSA-N
MW351.45 g/mol
LogP0.79
Rot. Bonds4

About (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 97150258) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID97150258
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)CN1CCCC1)CC2
InChIInChI=1S/C18H29N3O4/c1-14(17(24)25)21-13-18(5-4-15(21)22)6-10-20(11-7-18)16(23)12-19-8-2-3-9-19/h14H,2-13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyOIHGLXJZUZXKKB-AWEZNQCLSA-N
XLogP0.79
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926901
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
(2R)-2-[9-(cyclopentylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97147878
2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 70718478
(2R)-2-[9-(5-methylthiophene-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97151972
(2R)-2-[9-(1-methylpyrazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97138499
(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97129822
(2R)-2-[9-(3-hydroxy-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97117922
2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926826
(2S)-2-[3-oxo-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97147000
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97124570
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62310681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 97150258) is (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is C[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(C(=O)CN1CCCC1)CC2.
What is the InChIKey of (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is OIHGLXJZUZXKKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-14(17(24)25)21-13-18(5-4-15(21)22)6-10-20(11-7-18)16(23)12-19-8-2-3-9-19/h14H,2-13H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 97150258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).