trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate

C16H16N2O4 — CID 100732115

IUPACtrans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C16H16N2O4/c1-18-7-6-9-10(15(18)20)4-3-5-13(9)17-14(19)11-8-12(11)16(21)22-2/h3-7,11-12H,8H2,1-2H3,(H,17,19)/t11-,12-/m1/s1
InChIKeyMQJBANDXPGXITE-VXGBXAGGSA-N
MW300.31 g/mol
LogP1.29
Rot. Bonds3

About trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 100732115) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID100732115
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nametrans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1C(=O)Nc1cccc2c(=O)n(C)ccc12
InChIInChI=1S/C16H16N2O4/c1-18-7-6-9-10(15(18)20)4-3-5-13(9)17-14(19)11-8-12(11)16(21)22-2/h3-7,11-12H,8H2,1-2H3,(H,17,19)/t11-,12-/m1/s1
InChIKeyMQJBANDXPGXITE-VXGBXAGGSA-N
XLogP1.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate (CID 100732115) is trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1C(=O)Nc1cccc2c(=O)n(C)ccc12.
What is the InChIKey of trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is MQJBANDXPGXITE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-18-7-6-9-10(15(18)20)4-3-5-13(9)17-14(19)11-8-12(11)16(21)22-2/h3-7,11-12H,8H2,1-2H3,(H,17,19)/t11-,12-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(2-methyl-1-oxoisoquinolin-5-yl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100732115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).