methyl 4-chloro-2-(methoxycarbonylamino)butanoate

C7H12ClNO4 — CID 175350926

IUPACmethyl 4-chloro-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NC(CCCl)C(=O)OC
InChIInChI=1S/C7H12ClNO4/c1-12-6(10)5(3-4-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyFVDHBBYFMBIEOO-UHFFFAOYSA-N
MW209.63 g/mol
LogP0.51
Rot. Bonds4

About methyl 4-chloro-2-(methoxycarbonylamino)butanoate

methyl 4-chloro-2-(methoxycarbonylamino)butanoate (PubChem CID 175350926) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 4-chloro-2-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(methoxycarbonylamino)butanoate
PubChem CID175350926
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Namemethyl 4-chloro-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)NC(CCCl)C(=O)OC
InChIInChI=1S/C7H12ClNO4/c1-12-6(10)5(3-4-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyFVDHBBYFMBIEOO-UHFFFAOYSA-N
XLogP0.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 50.51
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

ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(methoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-chloro-2-(methoxycarbonylamino)butanoate (CID 175350926) is methyl 4-chloro-2-(methoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-chloro-2-(methoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-chloro-2-(methoxycarbonylamino)butanoate is COC(=O)NC(CCCl)C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-(methoxycarbonylamino)butanoate?
The InChIKey is FVDHBBYFMBIEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO4/c1-12-6(10)5(3-4-8)9-7(11)13-2/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of methyl 4-chloro-2-(methoxycarbonylamino)butanoate?
methyl 4-chloro-2-(methoxycarbonylamino)butanoate has a molecular weight of 209.63 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 175350926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).