propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate

C13H25NO4 — CID 91702788

IUPACpropyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
SMILESCCCOC(=O)NC(C(=O)OCCC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-17-11(15)10(13(3,4)5)14-12(16)18-9-7-2/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyMZGFMEXUMXLFGZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.49
Rot. Bonds6

About propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate

propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate (PubChem CID 91702788) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Namepropyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
PubChem CID91702788
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepropyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
SMILESCCCOC(=O)NC(C(=O)OCCC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-8-17-11(15)10(13(3,4)5)14-12(16)18-9-7-2/h10H,6-9H2,1-5H3,(H,14,16)
InChIKeyMZGFMEXUMXLFGZ-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
tetradecyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730277
decyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730274
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
propyl N-(dihydroxymethyl)carbamate
CID 174469306
2-methoxyethyl N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 145466025
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
propyl N-[(1R)-2,2,2-trichloro-1-[(1R)-2,2,2-trichloro-1-(propoxycarbonylamino)ethoxy]ethyl]carbamate
CID 92840466
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
propyl N-(tert-butylamino)carbamate
CID 150814794
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780

Frequently Asked Questions

What is the IUPAC name of propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate?
The IUPAC name of propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate (CID 91702788) is propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate.
What is the SMILES notation for propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate?
The canonical SMILES for propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate is CCCOC(=O)NC(C(=O)OCCC)C(C)(C)C.
What is the InChIKey of propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate?
The InChIKey is MZGFMEXUMXLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-8-17-11(15)10(13(3,4)5)14-12(16)18-9-7-2/h10H,6-9H2,1-5H3,(H,14,16).
What are the key properties of propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate?
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate has a molecular weight of 259.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 91702788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).