ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride

C9H20Cl2N2O2 — CID 86598225

IUPACethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride
SMILESCCOC(=O)CNC[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C9H18N2O2.2ClH/c1-2-13-9(12)7-11-6-8-3-4-10-5-8;;/h8,10-11H,2-7H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyHGDCFKJDNUELAM-JZGIKJSDSA-N
MW259.18 g/mol
LogP0.59
Rot. Bonds5

About ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride

ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride (PubChem CID 86598225) has the molecular formula C9H20Cl2N2O2 and a molecular weight of 259.18 g/mol. Its IUPAC name is ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride
PubChem CID86598225
Molecular FormulaC9H20Cl2N2O2
Molecular Weight259.18 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride
SMILESCCOC(=O)CNC[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C9H18N2O2.2ClH/c1-2-13-9(12)7-11-6-8-3-4-10-5-8;;/h8,10-11H,2-7H2,1H3;2*1H/t8-;;/m0../s1
InChIKeyHGDCFKJDNUELAM-JZGIKJSDSA-N
XLogP0.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-piperidin-4-ylpropanoate;hydrochloride
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ethyl 2-[[2-(azetidin-3-yl)acetyl]amino]acetate
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ethyl 2-(2-piperidin-4-yloxyethylamino)acetate
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ethyl 3-(azepan-4-yl)propanoate;hydrochloride
CID 126845771
N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 13491799
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CID 60856206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride (CID 86598225) is ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride is CCOC(=O)CNC[C@H]1CCNC1.Cl.Cl.
What is the InChIKey of ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride?
The InChIKey is HGDCFKJDNUELAM-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H18N2O2.2ClH/c1-2-13-9(12)7-11-6-8-3-4-10-5-8;;/h8,10-11H,2-7H2,1H3;2*1H/t8-;;/m0../s1.
What are the key properties of ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride?
ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride has a molecular weight of 259.18 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride is sourced from PubChem (CID 86598225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).