chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate

C15H28ClNO5 — CID 165440958

IUPACchloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate
SMILESCCCOCC(CCNC(=O)OC(C)(C)C)CC(=O)OCCl
InChIInChI=1S/C15H28ClNO5/c1-5-8-20-10-12(9-13(18)21-11-16)6-7-17-14(19)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,19)
InChIKeyBSMCJHOZOBQYTG-UHFFFAOYSA-N
MW337.84 g/mol
LogP3.07
Rot. Bonds10

About chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate

chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate (PubChem CID 165440958) has the molecular formula C15H28ClNO5 and a molecular weight of 337.84 g/mol. Its IUPAC name is chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate.

Molecular Properties

Compound Namechloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate
PubChem CID165440958
Molecular FormulaC15H28ClNO5
Molecular Weight337.84 g/mol
Exact Mass337.17
IUPAC Namechloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate
SMILESCCCOCC(CCNC(=O)OC(C)(C)C)CC(=O)OCCl
InChIInChI=1S/C15H28ClNO5/c1-5-8-20-10-12(9-13(18)21-11-16)6-7-17-14(19)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,19)
InChIKeyBSMCJHOZOBQYTG-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoate
CID 140634895
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[3-ethyl-5-(methylamino)pentyl]carbamate
CID 89229854
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 163576586
ethyl (2S)-2-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoate
CID 175475668
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-(3-aminooxyhexyl)carbamate
CID 105491431
2-[2-[2-[2-[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 166714881
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940

Frequently Asked Questions

What is the IUPAC name of chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate?
The IUPAC name of chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate (CID 165440958) is chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate.
What is the SMILES notation for chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate?
The canonical SMILES for chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate is CCCOCC(CCNC(=O)OC(C)(C)C)CC(=O)OCCl.
What is the InChIKey of chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate?
The InChIKey is BSMCJHOZOBQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClNO5/c1-5-8-20-10-12(9-13(18)21-11-16)6-7-17-14(19)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,17,19).
What are the key properties of chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate?
chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate has a molecular weight of 337.84 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(propoxymethyl)pentanoate is sourced from PubChem (CID 165440958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).