ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate

C14H24N2O6 — CID 122397846

IUPACethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(N(COC)C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C14H24N2O6/c1-6-21-11(18)14(7-8-15-10(14)17)16(9-20-5)12(19)22-13(2,3)4/h6-9H2,1-5H3,(H,15,17)/t14-/m1/s1
InChIKeyCNRBYNCIYVBZRO-CQSZACIVSA-N
MW316.35 g/mol
LogP0.65
Rot. Bonds5

About ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate

ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate (PubChem CID 122397846) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
PubChem CID122397846
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Nameethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(N(COC)C(=O)OC(C)(C)C)CCNC1=O
InChIInChI=1S/C14H24N2O6/c1-6-21-11(18)14(7-8-15-10(14)17)16(9-20-5)12(19)22-13(2,3)4/h6-9H2,1-5H3,(H,15,17)/t14-/m1/s1
InChIKeyCNRBYNCIYVBZRO-CQSZACIVSA-N
XLogP0.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate (CID 122397846) is ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(N(COC)C(=O)OC(C)(C)C)CCNC1=O.
What is the InChIKey of ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is CNRBYNCIYVBZRO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-6-21-11(18)14(7-8-15-10(14)17)16(9-20-5)12(19)22-13(2,3)4/h6-9H2,1-5H3,(H,15,17)/t14-/m1/s1.
What are the key properties of ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate?
ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 122397846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).