methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C18H24N2O5 — CID 67272370

IUPACmethyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O5/c1-3-18(16(22)24-2)10-7-11-20(18)15(21)12-19-17(23)25-13-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,19,23)/t18-/m0/s1
InChIKeyVLOQBTIXTOWCNC-SFHVURJKSA-N
MW348.40 g/mol
LogP1.86
Rot. Bonds6

About methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 67272370) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID67272370
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O5/c1-3-18(16(22)24-2)10-7-11-20(18)15(21)12-19-17(23)25-13-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,19,23)/t18-/m0/s1
InChIKeyVLOQBTIXTOWCNC-SFHVURJKSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 67272530
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 175253976
(2R)-1-ethyl-2-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 68851576
methyl 1-amino-2-methyl-2-[2-(phenylmethoxycarbonylamino)acetyl]cyclohexane-1-carboxylate
CID 154295124
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 134969660
methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 155775303
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 67272370) is methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VLOQBTIXTOWCNC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-18(16(22)24-2)10-7-11-20(18)15(21)12-19-17(23)25-13-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,19,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).