(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

C17H23N5O2 — CID 72846407

IUPAC(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCCc1ccc(-n2cnnc2)cc1NC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C17H23N5O2/c1-3-13-6-7-14(21-11-18-19-12-21)9-16(13)20-17(23)22-8-4-5-15(22)10-24-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeySNZYYYGWJYRTAM-HNNXBMFYSA-N
MW329.40 g/mol
LogP2.47
Rot. Bonds5

About (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 72846407) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
PubChem CID72846407
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
SMILESCCc1ccc(-n2cnnc2)cc1NC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C17H23N5O2/c1-3-13-6-7-14(21-11-18-19-12-21)9-16(13)20-17(23)22-8-4-5-15(22)10-24-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeySNZYYYGWJYRTAM-HNNXBMFYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,4-dichloro-3-methylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 72929137
(2S)-N-(1H-indazol-4-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 72886878
(2R)-N-(2,5-diethylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124731980
2-(methoxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 110874580
3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 118769054
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
(2R)-N-(3-chloro-2-propan-2-yloxyphenyl)-2-(methoxymethyl)piperidine-1-carboxamide
CID 97436050
2-[1-[(2-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61190378
2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72887597
(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081
N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 50978943
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide (CID 72846407) is (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide is CCc1ccc(-n2cnnc2)cc1NC(=O)N1CCC[C@H]1COC.
What is the InChIKey of (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is SNZYYYGWJYRTAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-13-6-7-14(21-11-18-19-12-21)9-16(13)20-17(23)22-8-4-5-15(22)10-24-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72846407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).