2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate

C19H37NO4 — CID 160743498

IUPAC2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H37NO4/c1-10-18(8,9)16(21)23-12-11-20-17(22)24-19(13(2)3,14(4)5)15(6)7/h13-15H,10-12H2,1-9H3,(H,20,22)
InChIKeyQFYFCLOJAKKBQH-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.40
Rot. Bonds9

About 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate

2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 160743498) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID160743498
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H37NO4/c1-10-18(8,9)16(21)23-12-11-20-17(22)24-19(13(2)3,14(4)5)15(6)7/h13-15H,10-12H2,1-9H3,(H,20,22)
InChIKeyQFYFCLOJAKKBQH-UHFFFAOYSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
CID 58226155
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 121418780
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-methylbutanoic acid;2-(12-methylsulfanyldodecoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 123290503
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate (CID 160743498) is 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)OC(C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is QFYFCLOJAKKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-10-18(8,9)16(21)23-12-11-20-17(22)24-19(13(2)3,14(4)5)15(6)7/h13-15H,10-12H2,1-9H3,(H,20,22).
What are the key properties of 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 343.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160743498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).