methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate

C7H14N2O2 — CID 59876331

IUPACmethyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC1N
InChIInChI=1S/C7H14N2O2/c1-9-3-5(6(8)4-9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6?/m0/s1
InChIKeyJGMXMPFZHNYPGL-ZBHICJROSA-N
MW158.20 g/mol
LogP-0.95
Rot. Bonds1

About methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate

methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate (PubChem CID 59876331) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate
PubChem CID59876331
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC1N
InChIInChI=1S/C7H14N2O2/c1-9-3-5(6(8)4-9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6?/m0/s1
InChIKeyJGMXMPFZHNYPGL-ZBHICJROSA-N
XLogP-0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.95
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
Methyl Pyrrolidine-3-carboxylate
CID 4114360
(3R,4R)-4-Aminopyrrolidine-3-carboxylic acid
CID 11355492
trans-3-Aminopyrrolidine-4-carboxylic acid
CID 12996604
(S)-Methyl pyrrolidine-3-carboxylate
CID 1512682
rac-methyl (3R,4S)-4-amino-5-oxopyrrolidine-3-carboxylate
CID 129837638
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-(azetidin-3-yl)-3-fluoropyrrolidine-3-carboxylate
CID 130662951
(R)-methyl pyrrolidine-3-carboxylate
CID 1512683
Dimethyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 10130414

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate (CID 59876331) is methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C)CC1N.
What is the InChIKey of methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate?
The InChIKey is JGMXMPFZHNYPGL-ZBHICJROSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-9-3-5(6(8)4-9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6?/m0/s1.
What are the key properties of methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate?
methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate has a molecular weight of 158.20 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-amino-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59876331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).