trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid

C8H13NO4 — CID 87854553

IUPACtrans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCON(C)C(=O)[C@@H]1C[C@@]1(C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(7(11)12)4-5(8)6(10)9(2)13-3/h5H,4H2,1-3H3,(H,11,12)/t5-,8+/m0/s1
InChIKeyCBODQORJVLXVED-YLWLKBPMSA-N
MW187.19 g/mol
LogP0.12
Rot. Bonds3

About trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid (PubChem CID 87854553) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid
PubChem CID87854553
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nametrans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCON(C)C(=O)[C@@H]1C[C@@]1(C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(7(11)12)4-5(8)6(10)9(2)13-3/h5H,4H2,1-3H3,(H,11,12)/t5-,8+/m0/s1
InChIKeyCBODQORJVLXVED-YLWLKBPMSA-N
XLogP0.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid (CID 87854553) is trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid is CON(C)C(=O)[C@@H]1C[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is CBODQORJVLXVED-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(7(11)12)4-5(8)6(10)9(2)13-3/h5H,4H2,1-3H3,(H,11,12)/t5-,8+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[methoxy(methyl)carbamoyl]-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 87854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).