methyl 2-(3H-isoindol-1-ylamino)propanoate chloride

C12H14ClN2O2- — CID 21203171

IUPACmethyl 2-(3H-isoindol-1-ylamino)propanoate chloride
SMILESCOC(=O)C(C)NC1=NCc2ccccc21.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-8(12(15)16-2)14-11-10-6-4-3-5-9(10)7-13-11;/h3-6,8H,7H2,1-2H3,(H,13,14);1H/p-1
InChIKeyRQTLYSRZVVIRHC-UHFFFAOYSA-M
MW253.71 g/mol
LogP-1.90
Rot. Bonds2

About methyl 2-(3H-isoindol-1-ylamino)propanoate chloride

methyl 2-(3H-isoindol-1-ylamino)propanoate chloride (PubChem CID 21203171) has the molecular formula C12H14ClN2O2- and a molecular weight of 253.71 g/mol. Its IUPAC name is methyl 2-(3H-isoindol-1-ylamino)propanoate chloride.

Molecular Properties

Compound Namemethyl 2-(3H-isoindol-1-ylamino)propanoate chloride
PubChem CID21203171
Molecular FormulaC12H14ClN2O2-
Molecular Weight253.71 g/mol
Exact Mass253.07
IUPAC Namemethyl 2-(3H-isoindol-1-ylamino)propanoate chloride
SMILESCOC(=O)C(C)NC1=NCc2ccccc21.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-8(12(15)16-2)14-11-10-6-4-3-5-9(10)7-13-11;/h3-6,8H,7H2,1-2H3,(H,13,14);1H/p-1
InChIKeyRQTLYSRZVVIRHC-UHFFFAOYSA-M
XLogP-1.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-isoindol-1-ylamino)propanoate chloride?
The IUPAC name of methyl 2-(3H-isoindol-1-ylamino)propanoate chloride (CID 21203171) is methyl 2-(3H-isoindol-1-ylamino)propanoate chloride.
What is the SMILES notation for methyl 2-(3H-isoindol-1-ylamino)propanoate chloride?
The canonical SMILES for methyl 2-(3H-isoindol-1-ylamino)propanoate chloride is COC(=O)C(C)NC1=NCc2ccccc21.[Cl-].
What is the InChIKey of methyl 2-(3H-isoindol-1-ylamino)propanoate chloride?
The InChIKey is RQTLYSRZVVIRHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-8(12(15)16-2)14-11-10-6-4-3-5-9(10)7-13-11;/h3-6,8H,7H2,1-2H3,(H,13,14);1H/p-1.
What are the key properties of methyl 2-(3H-isoindol-1-ylamino)propanoate chloride?
methyl 2-(3H-isoindol-1-ylamino)propanoate chloride has a molecular weight of 253.71 g/mol, XLogP of -1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-isoindol-1-ylamino)propanoate chloride is sourced from PubChem (CID 21203171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).