3-hydroxypropyl 3-(aziridin-1-yl)propanoate

C8H15NO3 — CID 20582016

IUPAC3-hydroxypropyl 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OCCCO
InChIInChI=1S/C8H15NO3/c10-6-1-7-12-8(11)2-3-9-4-5-9/h10H,1-7H2
InChIKeyDTIRIKJEQJSLAY-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.38
Rot. Bonds6

About 3-hydroxypropyl 3-(aziridin-1-yl)propanoate

3-hydroxypropyl 3-(aziridin-1-yl)propanoate (PubChem CID 20582016) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-hydroxypropyl 3-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-(aziridin-1-yl)propanoate
PubChem CID20582016
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-hydroxypropyl 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OCCCO
InChIInChI=1S/C8H15NO3/c10-6-1-7-12-8(11)2-3-9-4-5-9/h10H,1-7H2
InChIKeyDTIRIKJEQJSLAY-UHFFFAOYSA-N
XLogP-0.38
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
3-methoxypropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283303
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-(aziridin-1-yl)propanoate?
The IUPAC name of 3-hydroxypropyl 3-(aziridin-1-yl)propanoate (CID 20582016) is 3-hydroxypropyl 3-(aziridin-1-yl)propanoate.
What is the SMILES notation for 3-hydroxypropyl 3-(aziridin-1-yl)propanoate?
The canonical SMILES for 3-hydroxypropyl 3-(aziridin-1-yl)propanoate is O=C(CCN1CC1)OCCCO.
What is the InChIKey of 3-hydroxypropyl 3-(aziridin-1-yl)propanoate?
The InChIKey is DTIRIKJEQJSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c10-6-1-7-12-8(11)2-3-9-4-5-9/h10H,1-7H2.
What are the key properties of 3-hydroxypropyl 3-(aziridin-1-yl)propanoate?
3-hydroxypropyl 3-(aziridin-1-yl)propanoate has a molecular weight of 173.21 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-(aziridin-1-yl)propanoate is sourced from PubChem (CID 20582016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).