ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate

C18H24N2O6 — CID 25243814

IUPACethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c1-4-24-17(22)15-14(26-15)16(21)20(10-12(2)3)19-18(23)25-11-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,23)/t14-,15-/m1/s1
InChIKeyQLPIVDIYWNBGEL-HUUCEWRRSA-N
MW364.40 g/mol
LogP1.64
Rot. Bonds7

About ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate

ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate (PubChem CID 25243814) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate
PubChem CID25243814
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Nameethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O6/c1-4-24-17(22)15-14(26-15)16(21)20(10-12(2)3)19-18(23)25-11-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,23)/t14-,15-/m1/s1
InChIKeyQLPIVDIYWNBGEL-HUUCEWRRSA-N
XLogP1.64
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate (CID 25243814) is ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate?
The InChIKey is QLPIVDIYWNBGEL-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-24-17(22)15-14(26-15)16(21)20(10-12(2)3)19-18(23)25-11-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,19,23)/t14-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 25243814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).