4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate

C14H27NO4 — CID 6423220

IUPAC4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)NC(CC(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C14H27NO4/c1-10(2)7-6-8-19-13(16)12(9-11(3)4)15-14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,17)
InChIKeyWHHIBFNETZVNPH-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.74
Rot. Bonds8

About 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate

4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate (PubChem CID 6423220) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
PubChem CID6423220
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)NC(CC(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C14H27NO4/c1-10(2)7-6-8-19-13(16)12(9-11(3)4)15-14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,17)
InChIKeyWHHIBFNETZVNPH-UHFFFAOYSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.74
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

decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
4-methylpentyl 2-[2-(2-methoxyethoxycarbonylamino)pentanoylamino]pentanoate
CID 91726640
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
CID 91729869
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate (CID 6423220) is 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate is COC(=O)NC(CC(C)C)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate?
The InChIKey is WHHIBFNETZVNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-10(2)7-6-8-19-13(16)12(9-11(3)4)15-14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,17).
What are the key properties of 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate?
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate has a molecular weight of 273.37 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 6423220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).