methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C17H30N2O5 — CID 58778456

IUPACmethyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](OCC(=O)N(C)C)CN2)CC1
InChIInChI=1S/C17H30N2O5/c1-19(2)16(20)11-24-15-8-13(18-9-15)10-23-14-6-4-12(5-7-14)17(21)22-3/h12-15,18H,4-11H2,1-3H3/t12?,13-,14?,15-/m0/s1
InChIKeyNOURHGXUFJXQBU-SHWKFHJASA-N
MW342.44 g/mol
LogP0.57
Rot. Bonds7

About methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778456) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58778456
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Namemethyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](OCC(=O)N(C)C)CN2)CC1
InChIInChI=1S/C17H30N2O5/c1-19(2)16(20)11-24-15-8-13(18-9-15)10-23-14-6-4-12(5-7-14)17(21)22-3/h12-15,18H,4-11H2,1-3H3/t12?,13-,14?,15-/m0/s1
InChIKeyNOURHGXUFJXQBU-SHWKFHJASA-N
XLogP0.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778456) is methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](OCC(=O)N(C)C)CN2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is NOURHGXUFJXQBU-SHWKFHJASA-N. The full InChI is InChI=1S/C17H30N2O5/c1-19(2)16(20)11-24-15-8-13(18-9-15)10-23-14-6-4-12(5-7-14)17(21)22-3/h12-15,18H,4-11H2,1-3H3/t12?,13-,14?,15-/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).