methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate

C10H19ClN2O2 — CID 107914054

IUPACmethyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
SMILESCOC(=O)C(Cl)CNCCN1CCCC1
InChIInChI=1S/C10H19ClN2O2/c1-15-10(14)9(11)8-12-4-7-13-5-2-3-6-13/h9,12H,2-8H2,1H3
InChIKeyMBFDVABDYZEQSG-UHFFFAOYSA-N
MW234.73 g/mol
LogP0.45
Rot. Bonds6

About methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate

methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate (PubChem CID 107914054) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
PubChem CID107914054
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Namemethyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
SMILESCOC(=O)C(Cl)CNCCN1CCCC1
InChIInChI=1S/C10H19ClN2O2/c1-15-10(14)9(11)8-12-4-7-13-5-2-3-6-13/h9,12H,2-8H2,1H3
InChIKeyMBFDVABDYZEQSG-UHFFFAOYSA-N
XLogP0.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
CID 94133680
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 64561155
1-[2-(azepan-1-yl)ethylamino]propan-2-ol
CID 104594544
N-[2-(azocan-1-yl)ethyl]-2-methylpropan-1-amine
CID 62419801
2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 60673194
methyl 2-cyclopropyl-2-(2-piperidin-1-ylethylamino)acetate
CID 103244360
ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
2-(2-piperidin-1-ylethylamino)acetamide
CID 60695664
2-methyl-3-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 107911598
methyl 2-(2-pyrrolidin-1-ylethylamino)hexanoate
CID 103248818
2-propan-2-yl-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine
CID 107441168

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate (CID 107914054) is methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate is COC(=O)C(Cl)CNCCN1CCCC1.
What is the InChIKey of methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate?
The InChIKey is MBFDVABDYZEQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O2/c1-15-10(14)9(11)8-12-4-7-13-5-2-3-6-13/h9,12H,2-8H2,1H3.
What are the key properties of methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate?
methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate has a molecular weight of 234.73 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate is sourced from PubChem (CID 107914054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).