methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate

C8H14N2O3 — CID 122414579

IUPACmethyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)CN1
InChIInChI=1S/C8H14N2O3/c1-5(11)10-6-3-7(9-4-6)8(12)13-2/h6-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
InChIKeyLOJMAWWGBHMQDT-BQBZGAKWSA-N
MW186.21 g/mol
LogP-0.97
Rot. Bonds2

About methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate (PubChem CID 122414579) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
PubChem CID122414579
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)CN1
InChIInChI=1S/C8H14N2O3/c1-5(11)10-6-3-7(9-4-6)8(12)13-2/h6-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1
InChIKeyLOJMAWWGBHMQDT-BQBZGAKWSA-N
XLogP-0.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 118759565
methyl 4-[[4-[(5-methoxycarbonylpyrrolidin-3-yl)carbamoyl]cyclohexanecarbonyl]amino]pyrrolidine-2-carboxylate
CID 143889099
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
CID 10686952
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate (CID 122414579) is methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)=O)CN1.
What is the InChIKey of methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate?
The InChIKey is LOJMAWWGBHMQDT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5(11)10-6-3-7(9-4-6)8(12)13-2/h6-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate is sourced from PubChem (CID 122414579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).