(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide

C18H27N3O3 — CID 128987186

IUPAC(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C18H27N3O3/c1-12-5-4-6-13(2)17(12)24-8-7-20-16(22)11-21-9-14(3)15(10-21)18(19)23/h4-6,14-15H,7-11H2,1-3H3,(H2,19,23)(H,20,22)/t14-,15-/m1/s1
InChIKeyQWCBHUMSPDLDQU-HUUCEWRRSA-N
MW333.43 g/mol
LogP0.85
Rot. Bonds7

About (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128987186) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128987186
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1
InChIInChI=1S/C18H27N3O3/c1-12-5-4-6-13(2)17(12)24-8-7-20-16(22)11-21-9-14(3)15(10-21)18(19)23/h4-6,14-15H,7-11H2,1-3H3,(H2,19,23)(H,20,22)/t14-,15-/m1/s1
InChIKeyQWCBHUMSPDLDQU-HUUCEWRRSA-N
XLogP0.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 128987164
N-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110897538
cis-(1R,2S)-N-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 94184091
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]acetamide
CID 128983575
3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101119
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 87015098
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide (CID 128987186) is (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide is Cc1cccc(C)c1OCCNC(=O)CN1C[C@@H](C)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is QWCBHUMSPDLDQU-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-5-4-6-13(2)17(12)24-8-7-20-16(22)11-21-9-14(3)15(10-21)18(19)23/h4-6,14-15H,7-11H2,1-3H3,(H2,19,23)(H,20,22)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128987186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).