methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate

C8H16N2O2 — CID 59876365

IUPACmethyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate
SMILESCNC1CN(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C8H16N2O2/c1-9-7-5-10(2)4-6(7)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyNAIUTHFVYOVQMZ-PKPIPKONSA-N
MW172.23 g/mol
LogP-0.69
Rot. Bonds2

About methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate

methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate (PubChem CID 59876365) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate
PubChem CID59876365
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namemethyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate
SMILESCNC1CN(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C8H16N2O2/c1-9-7-5-10(2)4-6(7)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyNAIUTHFVYOVQMZ-PKPIPKONSA-N
XLogP-0.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-Amino-3-pyrrolidinecarboxylic acid
CID 11424236
4-Aminopyrrolidine-3-carboxylic acid
CID 23446083
(3R,4R)-4-Aminopyrrolidine-3-carboxylic acid
CID 11355492
trans-3-Aminopyrrolidine-4-carboxylic acid
CID 12996604
Methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylpyrrolidine-3-carboxylate
CID 80351322
Methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)pyrrolidine-3-carboxylate
CID 80351793
Methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate
CID 103366413
methyl 1-[(2S)-2-amino-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylate
CID 120268151
Methyl 1-(azetidin-3-yl)-3-fluoropyrrolidine-3-carboxylate
CID 130662951
Dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414
Methyl 3-aminopyrrolidine-3-carboxylate
CID 10877239
diethyl (3S,4S)-4-acetamidopyrrolidine-1,3-dicarboxylate
CID 11448658

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate (CID 59876365) is methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate is CNC1CN(C)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate?
The InChIKey is NAIUTHFVYOVQMZ-PKPIPKONSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-7-5-10(2)4-6(7)8(11)12-3/h6-7,9H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate?
methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate has a molecular weight of 172.23 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-methyl-4-(methylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59876365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).