carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine

C14H22N2O3 — CID 172960232

IUPACcarbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine
SMILESCC#C/C(=N\OC[C@@H]1CCCN1C)C(C)C.O=C=O
InChIInChI=1S/C13H22N2O.CO2/c1-5-7-13(11(2)3)14-16-10-12-8-6-9-15(12)4;2-1-3/h11-12H,6,8-10H2,1-4H3;/b14-13+;/t12-;/m0./s1
InChIKeyAIGVJKCHQKONRS-AFDIBMSISA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds4

About carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine

carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine (PubChem CID 172960232) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine.

Molecular Properties

Compound Namecarbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine
PubChem CID172960232
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namecarbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine
SMILESCC#C/C(=N\OC[C@@H]1CCCN1C)C(C)C.O=C=O
InChIInChI=1S/C13H22N2O.CO2/c1-5-7-13(11(2)3)14-16-10-12-8-6-9-15(12)4;2-1-3/h11-12H,6,8-10H2,1-4H3;/b14-13+;/t12-;/m0./s1
InChIKeyAIGVJKCHQKONRS-AFDIBMSISA-N
XLogP1.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]ethanimine
CID 70691335
(Z)-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]ethanimine
CID 11275136
methyl-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phosphinic acid
CID 89327718
[(2S)-1-methylpyrrolidin-2-yl]methyl hypoiodite
CID 149141238
(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
CID 70212986
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
(1-methylpyrrolidin-2-yl)methyl formate
CID 54245188
difluoromethanol;O-[(1-methylpyrrolidin-2-yl)methyl]hydroxylamine
CID 168880743
2,2-dideuterio-2-[(2R)-1-methylpyrrolidin-2-yl]acetic acid;hydrochloride
CID 87619351
methyl 2-[(1-methylpyrrolidin-2-yl)methylamino]propanoate
CID 106020086
2-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 174164491
ethane;2-(ethoxymethyl)-1-methylpyrrolidine
CID 169145954

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine?
The IUPAC name of carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine (CID 172960232) is carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine.
What is the SMILES notation for carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine?
The canonical SMILES for carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine is CC#C/C(=N\OC[C@@H]1CCCN1C)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine?
The InChIKey is AIGVJKCHQKONRS-AFDIBMSISA-N. The full InChI is InChI=1S/C13H22N2O.CO2/c1-5-7-13(11(2)3)14-16-10-12-8-6-9-15(12)4;2-1-3/h11-12H,6,8-10H2,1-4H3;/b14-13+;/t12-;/m0./s1.
What are the key properties of carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine?
carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine has a molecular weight of 266.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(Z)-2-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]hex-4-yn-3-imine is sourced from PubChem (CID 172960232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).