propan-2-yl 3-formamidobutanoate

C8H15NO3 — CID 54044866

IUPACpropan-2-yl 3-formamidobutanoate
SMILESCC(CC(=O)OC(C)C)NC=O
InChIInChI=1S/C8H15NO3/c1-6(2)12-8(11)4-7(3)9-5-10/h5-7H,4H2,1-3H3,(H,9,10)
InChIKeyOYMSWUIXNJQFFA-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds5

About propan-2-yl 3-formamidobutanoate

propan-2-yl 3-formamidobutanoate (PubChem CID 54044866) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is propan-2-yl 3-formamidobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-formamidobutanoate
PubChem CID54044866
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namepropan-2-yl 3-formamidobutanoate
SMILESCC(CC(=O)OC(C)C)NC=O
InChIInChI=1S/C8H15NO3/c1-6(2)12-8(11)4-7(3)9-5-10/h5-7H,4H2,1-3H3,(H,9,10)
InChIKeyOYMSWUIXNJQFFA-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
N-(4-formamidopentan-2-yl)formamide
CID 174912100
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727
N-(1-bromopropan-2-yl)formamide
CID 57167291
N-(1-sulfanylpropan-2-yl)formamide
CID 165129664
propan-2-yl 3-cyclopropyl-3-hydroxypropanoate
CID 171366843
propan-2-yl (3R)-3-(dihydroxyamino)oxybutanoate
CID 89005667

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-formamidobutanoate?
The IUPAC name of propan-2-yl 3-formamidobutanoate (CID 54044866) is propan-2-yl 3-formamidobutanoate.
What is the SMILES notation for propan-2-yl 3-formamidobutanoate?
The canonical SMILES for propan-2-yl 3-formamidobutanoate is CC(CC(=O)OC(C)C)NC=O.
What is the InChIKey of propan-2-yl 3-formamidobutanoate?
The InChIKey is OYMSWUIXNJQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2)12-8(11)4-7(3)9-5-10/h5-7H,4H2,1-3H3,(H,9,10).
What are the key properties of propan-2-yl 3-formamidobutanoate?
propan-2-yl 3-formamidobutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-formamidobutanoate is sourced from PubChem (CID 54044866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).