ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride

C8H15Cl2NO4 — CID 170946491

IUPACethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCl)NC(=O)OC.Cl
InChIInChI=1S/C8H14ClNO4.ClH/c1-3-14-7(11)6(4-5-9)10-8(12)13-2;/h6H,3-5H2,1-2H3,(H,10,12);1H/t6-;/m0./s1
InChIKeyVBNPOZZVHDRHPI-RGMNGODLSA-N
MW260.12 g/mol
LogP1.32
Rot. Bonds5

About ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride

ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride (PubChem CID 170946491) has the molecular formula C8H15Cl2NO4 and a molecular weight of 260.12 g/mol. Its IUPAC name is ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
PubChem CID170946491
Molecular FormulaC8H15Cl2NO4
Molecular Weight260.12 g/mol
Exact Mass259.04
IUPAC Nameethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCCl)NC(=O)OC.Cl
InChIInChI=1S/C8H14ClNO4.ClH/c1-3-14-7(11)6(4-5-9)10-8(12)13-2;/h6H,3-5H2,1-2H3,(H,10,12);1H/t6-;/m0./s1
InChIKeyVBNPOZZVHDRHPI-RGMNGODLSA-N
XLogP1.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-2-(methoxycarbonylamino)butanoate
CID 175350926
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
ethyl 4-chloro-2-(1-phenylethenylamino)butanoate
CID 170085291
ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate
CID 144862147
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride?
The IUPAC name of ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride (CID 170946491) is ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride is CCOC(=O)[C@H](CCCl)NC(=O)OC.Cl.
What is the InChIKey of ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride?
The InChIKey is VBNPOZZVHDRHPI-RGMNGODLSA-N. The full InChI is InChI=1S/C8H14ClNO4.ClH/c1-3-14-7(11)6(4-5-9)10-8(12)13-2;/h6H,3-5H2,1-2H3,(H,10,12);1H/t6-;/m0./s1.
What are the key properties of ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride?
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride has a molecular weight of 260.12 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride is sourced from PubChem (CID 170946491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).