acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane

C22H44N2O4 — CID 143354020

IUPACacetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
SMILESCC.CC(=O)O.CCCCCCCC(C)C(C)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C18H34N2O2.C2H4O2.C2H6/c1-5-6-7-8-9-11-14(2)15(3)19-18(22)17-12-10-13-20(17)16(4)21;1-2(3)4;1-2/h14-15,17H,5-13H2,1-4H3,(H,19,22);1H3,(H,3,4);1-2H3/t14?,15?,17-;;/m0../s1
InChIKeyGZGPTBKLCAVWEG-TUYRCQCWSA-N
MW400.60 g/mol
LogP4.62
Rot. Bonds9

About acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane

acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane (PubChem CID 143354020) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Nameacetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
PubChem CID143354020
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Nameacetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
SMILESCC.CC(=O)O.CCCCCCCC(C)C(C)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C18H34N2O2.C2H4O2.C2H6/c1-5-6-7-8-9-11-14(2)15(3)19-18(22)17-12-10-13-20(17)16(4)21;1-2(3)4;1-2/h14-15,17H,5-13H2,1-4H3,(H,19,22);1H3,(H,3,4);1-2H3/t14?,15?,17-;;/m0../s1
InChIKeyGZGPTBKLCAVWEG-TUYRCQCWSA-N
XLogP4.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443
1-[3-methyl-2-(propan-2-ylcarbamoylamino)octanoyl]-N-(3-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 143352335
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102375699
ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide
CID 156846202
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane?
The IUPAC name of acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane (CID 143354020) is acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane is CC.CC(=O)O.CCCCCCCC(C)C(C)NC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane?
The InChIKey is GZGPTBKLCAVWEG-TUYRCQCWSA-N. The full InChI is InChI=1S/C18H34N2O2.C2H4O2.C2H6/c1-5-6-7-8-9-11-14(2)15(3)19-18(22)17-12-10-13-20(17)16(4)21;1-2(3)4;1-2/h14-15,17H,5-13H2,1-4H3,(H,19,22);1H3,(H,3,4);1-2H3/t14?,15?,17-;;/m0../s1.
What are the key properties of acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane?
acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane has a molecular weight of 400.60 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143354020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).