3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium

C13H20NO4+ — CID 174169705

IUPAC3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium
SMILESCC(C)(C)OC(=O)[N+]#CC(C(=O)O)C1(C)CCC1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(17)14-8-9(10(15)16)13(4)6-5-7-13/h9H,5-7H2,1-4H3/p+1
InChIKeyJAGDCCLTPQSQIB-UHFFFAOYSA-O
MW254.31 g/mol
LogP3.15
Rot. Bonds2

About 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium

3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium (PubChem CID 174169705) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium.

Molecular Properties

Compound Name3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium
PubChem CID174169705
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium
SMILESCC(C)(C)OC(=O)[N+]#CC(C(=O)O)C1(C)CCC1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(17)14-8-9(10(15)16)13(4)6-5-7-13/h9H,5-7H2,1-4H3/p+1
InChIKeyJAGDCCLTPQSQIB-UHFFFAOYSA-O
XLogP3.15
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-2-(1-methylcyclohexyl)acetic acid
CID 12673904
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
tert-butyl 4-(1-cyano-2-oxopropyl)-4-methylpiperidine-1-carboxylate
CID 118447523
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
2-(1-methylcyclohexyl)propanedioic acid
CID 12673903
2-hydroxy-2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 167723995
2-(1-hydroxy-2,2-dimethylcyclopentyl)propanoic acid
CID 79863080
tert-butyl N-[1-[1-(hydroxymethyl)cyclobutyl]ethyl]carbamate
CID 155893880
tert-butyl hydrogen carbonate;(2-methylpyrrolidin-2-yl)methanol
CID 174805549
2-(1-ethenylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]acetic acid
CID 118486072
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]butanoic acid
CID 146204300
3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163651503

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium?
The IUPAC name of 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium (CID 174169705) is 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium.
What is the SMILES notation for 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium?
The canonical SMILES for 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium is CC(C)(C)OC(=O)[N+]#CC(C(=O)O)C1(C)CCC1.
What is the InChIKey of 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium?
The InChIKey is JAGDCCLTPQSQIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO4/c1-12(2,3)18-11(17)14-8-9(10(15)16)13(4)6-5-7-13/h9H,5-7H2,1-4H3/p+1.
What are the key properties of 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium?
3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium has a molecular weight of 254.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-methylcyclobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropanenitrilium is sourced from PubChem (CID 174169705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).