chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate

C12H22ClNO4 — CID 140634895

IUPACchloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
SMILESCCCC(CNC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C12H22ClNO4/c1-5-6-9(10(15)17-8-13)7-14-11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyMQJUWXSVERSIKW-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.67
Rot. Bonds6

About chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate

chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate (PubChem CID 140634895) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate.

Molecular Properties

Compound Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
PubChem CID140634895
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Namechloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
SMILESCCCC(CNC(=O)OC(C)(C)C)C(=O)OCCl
InChIInChI=1S/C12H22ClNO4/c1-5-6-9(10(15)17-8-13)7-14-11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyMQJUWXSVERSIKW-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.67
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

tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
tert-butyl N-[2-(heptan-4-ylamino)propyl]carbamate
CID 107248426
chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate
CID 165440958
lithium 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanoate
CID 156723013
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[3-(chloromethyl)-3-hydroxy-2-methylpentyl]carbamate
CID 123879996
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-(3-aminooxyhexyl)carbamate
CID 105491431

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate?
The IUPAC name of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate (CID 140634895) is chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate.
What is the SMILES notation for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate?
The canonical SMILES for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate is CCCC(CNC(=O)OC(C)(C)C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate?
The InChIKey is MQJUWXSVERSIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4/c1-5-6-9(10(15)17-8-13)7-14-11(16)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16).
What are the key properties of chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate?
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate has a molecular weight of 279.76 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate is sourced from PubChem (CID 140634895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).