3-hydroxypropyl 3-iminopropanoate

C6H11NO3 — CID 89336523

IUPAC3-hydroxypropyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCO
InChIInChI=1S/C6H11NO3/c7-3-2-6(9)10-5-1-4-8/h3,7-8H,1-2,4-5H2/b7-3+
InChIKeyKFZKKNWFLQDHTN-XVNBXDOJSA-N
MW145.16 g/mol
LogP-0.05
Rot. Bonds5

About 3-hydroxypropyl 3-iminopropanoate

3-hydroxypropyl 3-iminopropanoate (PubChem CID 89336523) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-hydroxypropyl 3-iminopropanoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-iminopropanoate
PubChem CID89336523
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name3-hydroxypropyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCO
InChIInChI=1S/C6H11NO3/c7-3-2-6(9)10-5-1-4-8/h3,7-8H,1-2,4-5H2/b7-3+
InChIKeyKFZKKNWFLQDHTN-XVNBXDOJSA-N
XLogP-0.05
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-(disulfanyl)acetate
CID 141243335
3-hydroxypropyl 2-aminoacetate;hydrochloride
CID 174791685
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
4-iminobutyl prop-2-enoate
CID 57122491
5-iminopentan-1-ol
CID 22352756
4-iminobutan-2-one
CID 20812331
3-hydroxypropyl prop-2-enimidate
CID 155052659
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
bis(4-hydroxybutyl) octanedioate
CID 58519863
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
(6-imino-4-methylhexyl) butanoate
CID 175264209

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-iminopropanoate?
The IUPAC name of 3-hydroxypropyl 3-iminopropanoate (CID 89336523) is 3-hydroxypropyl 3-iminopropanoate.
What is the SMILES notation for 3-hydroxypropyl 3-iminopropanoate?
The canonical SMILES for 3-hydroxypropyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 3-iminopropanoate?
The InChIKey is KFZKKNWFLQDHTN-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H11NO3/c7-3-2-6(9)10-5-1-4-8/h3,7-8H,1-2,4-5H2/b7-3+.
What are the key properties of 3-hydroxypropyl 3-iminopropanoate?
3-hydroxypropyl 3-iminopropanoate has a molecular weight of 145.16 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-iminopropanoate is sourced from PubChem (CID 89336523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).