ethyl (2S)-1-methylpyrrolidine-2-carboxylate

C8H15NO2 — CID 784720

IUPACethyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFBTUOHOLPTXSPX-ZETCQYMHSA-N
MW157.21 g/mol
LogP0.64
Rot. Bonds2

About ethyl (2S)-1-methylpyrrolidine-2-carboxylate

ethyl (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 784720) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID784720
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyFBTUOHOLPTXSPX-ZETCQYMHSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 115244
CID 115244
CID 7016562
CID 7016562
CID 71512
CID 71512
CID 44398742
CID 44398742
CID 554
CID 554
CID 17751044
CID 17751044
CID 79888
CID 79888
CID 529062
CID 529062
CID 550673
CID 550673
CID 10920622
CID 10920622
CID 10942897
CID 10942897
CID 44391415
CID 44391415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-methylpyrrolidine-2-carboxylate (CID 784720) is ethyl (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-methylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C.
What is the InChIKey of ethyl (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is FBTUOHOLPTXSPX-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-1-methylpyrrolidine-2-carboxylate?
ethyl (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 784720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).