(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid

C17H22N4O4 — CID 95308876

IUPAC(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(CC2CC2)[C@@H]1c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C17H22N4O4/c22-14-7-13(16(23)24)15(21(14)10-11-1-2-11)12-8-18-17(19-9-12)20-3-5-25-6-4-20/h8-9,11,13,15H,1-7,10H2,(H,23,24)/t13-,15+/m0/s1
InChIKeyAIAHAMTWOGNDGE-DZGCQCFKSA-N
MW346.39 g/mol
LogP0.70
Rot. Bonds5

About (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95308876) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95308876
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(CC2CC2)[C@@H]1c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C17H22N4O4/c22-14-7-13(16(23)24)15(21(14)10-11-1-2-11)12-8-18-17(19-9-12)20-3-5-25-6-4-20/h8-9,11,13,15H,1-7,10H2,(H,23,24)/t13-,15+/m0/s1
InChIKeyAIAHAMTWOGNDGE-DZGCQCFKSA-N
XLogP0.70
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204992
4-[4-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]-4-oxobutanoic acid
CID 159194919
1-[1-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 161177979
(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-3-(3-hydroxypropoxy)pyrrolidin-2-one
CID 175504940
3-Amino-3-(2-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 17606209
(3R)-3-amino-3-(2-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 40801346
(3S)-3-amino-3-(2-morpholin-4-ylpyrimidin-5-yl)propanoic acid
CID 40801348
1-(Cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 53588769
2-(Cyclopropylcarbonyl)-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56884620
8-(2-Methyl-5-propylpyrimidin-4-YL)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72876189
2-Acetyl-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72886556
8-[4-(Dimethylamino)-5-methylpyrimidin-2-YL]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916169

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 95308876) is (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(CC2CC2)[C@@H]1c1cnc(N2CCOCC2)nc1.
What is the InChIKey of (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AIAHAMTWOGNDGE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-14-7-13(16(23)24)15(21(14)10-11-1-2-11)12-8-18-17(19-9-12)20-3-5-25-6-4-20/h8-9,11,13,15H,1-7,10H2,(H,23,24)/t13-,15+/m0/s1.
What are the key properties of (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(cyclopropylmethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95308876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).