ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide

C20H35N3O3 — CID 170581612

IUPACethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide
SMILESC#CCNC=O.CC.CC(C)CC(=O)N1CCCC1C.Cc1ccon1
InChIInChI=1S/C10H19NO.2C4H5NO.C2H6/c1-8(2)7-10(12)11-6-4-5-9(11)3;1-4-2-3-6-5-4;1-2-3-5-4-6;1-2/h8-9H,4-7H2,1-3H3;2-3H,1H3;1,4H,3H2,(H,5,6);1-2H3
InChIKeyPMPYUBDNOIKRFB-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.42
Rot. Bonds4

About ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide

ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide (PubChem CID 170581612) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide.

Molecular Properties

Compound Nameethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide
PubChem CID170581612
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Nameethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide
SMILESC#CCNC=O.CC.CC(C)CC(=O)N1CCCC1C.Cc1ccon1
InChIInChI=1S/C10H19NO.2C4H5NO.C2H6/c1-8(2)7-10(12)11-6-4-5-9(11)3;1-4-2-3-6-5-4;1-2-3-5-4-6;1-2/h8-9H,4-7H2,1-3H3;2-3H,1H3;1,4H,3H2,(H,5,6);1-2H3
InChIKeyPMPYUBDNOIKRFB-UHFFFAOYSA-N
XLogP3.42
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide?
The IUPAC name of ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide (CID 170581612) is ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide.
What is the SMILES notation for ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide?
The canonical SMILES for ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide is C#CCNC=O.CC.CC(C)CC(=O)N1CCCC1C.Cc1ccon1.
What is the InChIKey of ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide?
The InChIKey is PMPYUBDNOIKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.2C4H5NO.C2H6/c1-8(2)7-10(12)11-6-4-5-9(11)3;1-4-2-3-6-5-4;1-2-3-5-4-6;1-2/h8-9H,4-7H2,1-3H3;2-3H,1H3;1,4H,3H2,(H,5,6);1-2H3.
What are the key properties of ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide?
ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide has a molecular weight of 365.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;3-methyl-1,2-oxazole;N-prop-2-ynylformamide is sourced from PubChem (CID 170581612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).