ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate

C20H32N2O6 — CID 10150705

IUPACethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCC
InChIInChI=1S/C20H32N2O6/c1-3-27-19(25)15-9-7-13-21(15)17(23)11-5-6-12-18(24)22-14-8-10-16(22)20(26)28-4-2/h15-16H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyNPICUOIVRRJDGX-HZPDHXFCSA-N
MW396.48 g/mol
LogP1.65
Rot. Bonds9

About ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate (PubChem CID 10150705) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
PubChem CID10150705
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nameethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCC
InChIInChI=1S/C20H32N2O6/c1-3-27-19(25)15-9-7-13-21(15)17(23)11-5-6-12-18(24)22-14-8-10-16(22)20(26)28-4-2/h15-16H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyNPICUOIVRRJDGX-HZPDHXFCSA-N
XLogP1.65
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
CID 160598111
CID 160598111
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate (CID 10150705) is ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NPICUOIVRRJDGX-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-3-27-19(25)15-9-7-13-21(15)17(23)11-5-6-12-18(24)22-14-8-10-16(22)20(26)28-4-2/h15-16H,3-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10150705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).