trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid

C7H11NO4 — CID 93311852

IUPACtrans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCON(C)C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-8(12-2)6(9)4-3-5(4)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyQXTCWCUGKYTIJA-WHFBIAKZSA-N
MW173.17 g/mol
LogP-0.27
Rot. Bonds3

About trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93311852) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93311852
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nametrans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCON(C)C(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C7H11NO4/c1-8(12-2)6(9)4-3-5(4)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyQXTCWCUGKYTIJA-WHFBIAKZSA-N
XLogP-0.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.27
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-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93311852) is trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid is CON(C)C(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QXTCWCUGKYTIJA-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-8(12-2)6(9)4-3-5(4)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)/t4-,5-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93311852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).