methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate

C9H16ClNO5S — CID 103493490

IUPACmethyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H16ClNO5S/c1-15-9(12)8(10)5-11-17(13,14)6-7-3-2-4-16-7/h7-8,11H,2-6H2,1H3
InChIKeyXVRMLZDJJPSVBH-UHFFFAOYSA-N
MW285.75 g/mol
LogP-0.13
Rot. Bonds6

About methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate

methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate (PubChem CID 103493490) has the molecular formula C9H16ClNO5S and a molecular weight of 285.75 g/mol. Its IUPAC name is methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
PubChem CID103493490
Molecular FormulaC9H16ClNO5S
Molecular Weight285.75 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H16ClNO5S/c1-15-9(12)8(10)5-11-17(13,14)6-7-3-2-4-16-7/h7-8,11H,2-6H2,1H3
InChIKeyXVRMLZDJJPSVBH-UHFFFAOYSA-N
XLogP-0.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylpropyl)-1-(oxolan-2-yl)methanesulfonamide
CID 65037518
N-(2-ethylbutyl)-1-(oxolan-2-yl)methanesulfonamide
CID 115613323
methyl 3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 62733314
methyl 2-cyclopropyl-2-(oxolan-2-ylmethylsulfonyl)acetate
CID 106493674
N-(2-aminoethyl)-1-(oxolan-2-yl)methanesulfonamide;hydrochloride
CID 119960022
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701
methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate
CID 115617300
N-[(4-aminocyclohexyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 106126336
methyl 2-chloro-3-(cyclohexylsulfonylamino)propanoate
CID 103493513
N-(4-aminobutyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246284
N-[2-methyl-3-(methylamino)propyl]-1-(oxan-2-yl)methanesulfonamide
CID 119042774
3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 81076359

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate (CID 103493490) is methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate is COC(=O)C(Cl)CNS(=O)(=O)CC1CCCO1.
What is the InChIKey of methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate?
The InChIKey is XVRMLZDJJPSVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO5S/c1-15-9(12)8(10)5-11-17(13,14)6-7-3-2-4-16-7/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate?
methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate has a molecular weight of 285.75 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate is sourced from PubChem (CID 103493490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).