methyl 2-chloro-3-(cycloheptylamino)propanoate

C11H20ClNO2 — CID 103491892

IUPACmethyl 2-chloro-3-(cycloheptylamino)propanoate
SMILESCOC(=O)C(Cl)CNC1CCCCCC1
InChIInChI=1S/C11H20ClNO2/c1-15-11(14)10(12)8-13-9-6-4-2-3-5-7-9/h9-10,13H,2-8H2,1H3
InChIKeyDTKBMBKFSIPVSO-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-chloro-3-(cycloheptylamino)propanoate

methyl 2-chloro-3-(cycloheptylamino)propanoate (PubChem CID 103491892) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is methyl 2-chloro-3-(cycloheptylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(cycloheptylamino)propanoate
PubChem CID103491892
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-chloro-3-(cycloheptylamino)propanoate
SMILESCOC(=O)C(Cl)CNC1CCCCCC1
InChIInChI=1S/C11H20ClNO2/c1-15-11(14)10(12)8-13-9-6-4-2-3-5-7-9/h9-10,13H,2-8H2,1H3
InChIKeyDTKBMBKFSIPVSO-UHFFFAOYSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-(cyclohexylamino)propanoate
CID 103845864
methyl 2-chloro-3-(cyclohexylsulfonylamino)propanoate
CID 103493513
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
methyl 3-(cyclopentylamino)-2-phenylpropanoate
CID 64565196
methyl 2-[(cyclopentylamino)methyl]hexanoate
CID 174575795
2-methylpropyl 3-(cyclohexylamino)-2-methylpropanoate
CID 170283768
2-amino-3-(cyclohexylamino)propanoic acid
CID 64582225
2-amino-3-(cyclooctylamino)propanamide
CID 103233108
2-amino-3-(cycloheptylamino)propanamide
CID 103237250
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
1-N-cyclohexyl-3-methoxypropane-1,2-diamine
CID 81101146

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(cycloheptylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(cycloheptylamino)propanoate (CID 103491892) is methyl 2-chloro-3-(cycloheptylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(cycloheptylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(cycloheptylamino)propanoate is COC(=O)C(Cl)CNC1CCCCCC1.
What is the InChIKey of methyl 2-chloro-3-(cycloheptylamino)propanoate?
The InChIKey is DTKBMBKFSIPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-15-11(14)10(12)8-13-9-6-4-2-3-5-7-9/h9-10,13H,2-8H2,1H3.
What are the key properties of methyl 2-chloro-3-(cycloheptylamino)propanoate?
methyl 2-chloro-3-(cycloheptylamino)propanoate has a molecular weight of 233.74 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(cycloheptylamino)propanoate is sourced from PubChem (CID 103491892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).