6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C15H29NO4 — CID 170788050

IUPAC6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)CCCC(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-11(2)8-7-9-12(3)19-13(17)10-16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeySMYWFUMOUSWYQV-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds7

About 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 170788050) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID170788050
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)CCCC(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-11(2)8-7-9-12(3)19-13(17)10-16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)
InChIKeySMYWFUMOUSWYQV-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]carbamate
CID 86653692
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl 2-(3-methylbutylamino)acetate
CID 15481673

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 170788050) is 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)CCCC(C)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is SMYWFUMOUSWYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-11(2)8-7-9-12(3)19-13(17)10-16-14(18)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18).
What are the key properties of 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 287.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 170788050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).