(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

C17H27N5O3 — CID 95737049

IUPAC(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](C(=O)N2CCC[C@@H](n3nc(C)nc3C)C2)CC1=O
InChIInChI=1S/C17H27N5O3/c1-12-18-13(2)22(19-12)15-5-4-6-21(11-15)17(24)14-9-16(23)20(10-14)7-8-25-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyBMCOTBMSZKSXAZ-LSDHHAIUSA-N
MW349.44 g/mol
LogP0.55
Rot. Bonds5

About (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 95737049) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID95737049
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@@H](C(=O)N2CCC[C@@H](n3nc(C)nc3C)C2)CC1=O
InChIInChI=1S/C17H27N5O3/c1-12-18-13(2)22(19-12)15-5-4-6-21(11-15)17(24)14-9-16(23)20(10-14)7-8-25-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyBMCOTBMSZKSXAZ-LSDHHAIUSA-N
XLogP0.55
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4R)-1-(2-methoxyethyl)-4-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 94046017
(4S)-1-(2-methoxyethyl)-4-[(3S)-3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95178640
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736942
1-[2-(4-methoxyphenoxy)ethyl]-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113185434
1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 131904664
4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66085744
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 119621718
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 95767253
(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 96576029
(4R)-1-(2-methoxyethyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94047218
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95737051
1-(2-methoxyethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 56798394

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 95737049) is (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C[C@@H](C(=O)N2CCC[C@@H](n3nc(C)nc3C)C2)CC1=O.
What is the InChIKey of (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is BMCOTBMSZKSXAZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-12-18-13(2)22(19-12)15-5-4-6-21(11-15)17(24)14-9-16(23)20(10-14)7-8-25-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
(4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 349.44 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 95737049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).