methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate

C16H28N2O4 — CID 97214242

IUPACmethyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](OC)CN1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H28N2O4/c1-17(12-7-5-4-6-8-12)15(19)11-18-10-13(21-2)9-14(18)16(20)22-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyQDXVIBVFWRRIMO-ZIAGYGMSSA-N
MW312.41 g/mol
LogP1.04
Rot. Bonds5

About methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate

methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 97214242) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID97214242
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](OC)CN1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C16H28N2O4/c1-17(12-7-5-4-6-8-12)15(19)11-18-10-13(21-2)9-14(18)16(20)22-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyQDXVIBVFWRRIMO-ZIAGYGMSSA-N
XLogP1.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate (CID 97214242) is methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](OC)CN1CC(=O)N(C)C1CCCCC1.
What is the InChIKey of methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is QDXVIBVFWRRIMO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-17(12-7-5-4-6-8-12)15(19)11-18-10-13(21-2)9-14(18)16(20)22-3/h12-14H,4-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate?
methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 97214242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).