CID 58878041

C14H21N2O4UVW- — CID 58878041

IUPAC—
SMILESCN1C2C[C-]=C(C(=O)O)C1CN(C(=O)OC(C)(C)C)C2.[U].[V].[W]
InChIInChI=1S/C14H21N2O4.U.V.W/c1-14(2,3)20-13(19)16-7-9-5-6-10(12(17)18)11(8-16)15(9)4;;;/h9,11H,5,7-8H2,1-4H3,(H,17,18);;;/q-1;;;
InChIKeyNANMHLDAGFOCJO-UHFFFAOYSA-N
MW754.14 g/mol
LogP1.12
Rot. Bonds1

About CID 58878041

CID 58878041 (PubChem CID 58878041) has the molecular formula C14H21N2O4UVW- and a molecular weight of 754.14 g/mol.

Molecular Properties

Compound NameCID 58878041
PubChem CID58878041
Molecular FormulaC14H21N2O4UVW-
Molecular Weight754.14 g/mol
Exact Mass754.10
IUPAC Name—
SMILESCN1C2C[C-]=C(C(=O)O)C1CN(C(=O)OC(C)(C)C)C2.[U].[V].[W]
InChIInChI=1S/C14H21N2O4.U.V.W/c1-14(2,3)20-13(19)16-7-9-5-6-10(12(17)18)11(8-16)15(9)4;;;/h9,11H,5,7-8H2,1-4H3,(H,17,18);;;/q-1;;;
InChIKeyNANMHLDAGFOCJO-UHFFFAOYSA-N
XLogP1.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
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tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
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tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
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tert-butyl 3-(3-oxocyclobutyl)oxyazetidine-1-carboxylate
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4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ide-2-carboxylic acid;tungsten
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tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
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tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
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tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
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tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
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tert-butyl 9-methyl-7-(4-methylphenyl)-6-(propanoyloxymethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 59793770
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870

Frequently Asked Questions

What is the IUPAC name of CID 58878041?
The IUPAC name of CID 58878041 (CID 58878041) is not available.
What is the SMILES notation for CID 58878041?
The canonical SMILES for CID 58878041 is CN1C2C[C-]=C(C(=O)O)C1CN(C(=O)OC(C)(C)C)C2.[U].[V].[W].
What is the InChIKey of CID 58878041?
The InChIKey is NANMHLDAGFOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O4.U.V.W/c1-14(2,3)20-13(19)16-7-9-5-6-10(12(17)18)11(8-16)15(9)4;;;/h9,11H,5,7-8H2,1-4H3,(H,17,18);;;/q-1;;;.
What are the key properties of CID 58878041?
CID 58878041 has a molecular weight of 754.14 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58878041 is sourced from PubChem (CID 58878041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).