chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C14H26ClNO5 — CID 165453689

IUPACchloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C14H26ClNO5/c1-9(20-13(2,3)4)10(11(17)19-8-15)16-12(18)21-14(5,6)7/h9-10H,8H2,1-7H3,(H,16,18)
InChIKeyWSLFSHPONXHEIB-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.82
Rot. Bonds5

About chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 165453689) has the molecular formula C14H26ClNO5 and a molecular weight of 323.82 g/mol. Its IUPAC name is chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namechloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID165453689
Molecular FormulaC14H26ClNO5
Molecular Weight323.82 g/mol
Exact Mass323.15
IUPAC Namechloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C14H26ClNO5/c1-9(20-13(2,3)4)10(11(17)19-8-15)16-12(18)21-14(5,6)7/h9-10H,8H2,1-7H3,(H,16,18)
InChIKeyWSLFSHPONXHEIB-UHFFFAOYSA-N
XLogP2.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.82
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

chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 175702835
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
tert-butyl N-[(3S,4R)-1-imino-4-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]carbamate
CID 146780831
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 173092430

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 165453689) is chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WSLFSHPONXHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO5/c1-9(20-13(2,3)4)10(11(17)19-8-15)16-12(18)21-14(5,6)7/h9-10H,8H2,1-7H3,(H,16,18).
What are the key properties of chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 323.82 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 165453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).