[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate

C22H34N2O4 — CID 124935016

IUPAC[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@H]1COC(=O)CCN1CC1
InChIInChI=1S/C22H34N2O4/c25-20(3-5-23-7-8-23)27-13-17-12-18-15-1-2-16(11-15)22(18)19(17)14-28-21(26)4-6-24-9-10-24/h15-19,22H,1-14H2/t15-,16-,17-,18+,19+,22-/m0/s1
InChIKeyVRRNJLFFHFJMDT-GNHGWPCESA-N
MW390.52 g/mol
LogP1.78
Rot. Bonds10

About [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate

[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate (PubChem CID 124935016) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate
PubChem CID124935016
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@H]1COC(=O)CCN1CC1
InChIInChI=1S/C22H34N2O4/c25-20(3-5-23-7-8-23)27-13-17-12-18-15-1-2-16(11-15)22(18)19(17)14-28-21(26)4-6-24-9-10-24/h15-19,22H,1-14H2/t15-,16-,17-,18+,19+,22-/m0/s1
InChIKeyVRRNJLFFHFJMDT-GNHGWPCESA-N
XLogP1.78
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate with MolForge

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Related Compounds

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CID 54381612
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
CID 899972
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
CID 118685314
hydrazinyl 3-(4-methylpiperidin-1-yl)propanoate
CID 66337111
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate?
The IUPAC name of [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate (CID 124935016) is [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate.
What is the SMILES notation for [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate?
The canonical SMILES for [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate is O=C(CCN1CC1)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@H]1COC(=O)CCN1CC1.
What is the InChIKey of [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate?
The InChIKey is VRRNJLFFHFJMDT-GNHGWPCESA-N. The full InChI is InChI=1S/C22H34N2O4/c25-20(3-5-23-7-8-23)27-13-17-12-18-15-1-2-16(11-15)22(18)19(17)14-28-21(26)4-6-24-9-10-24/h15-19,22H,1-14H2/t15-,16-,17-,18+,19+,22-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate?
[(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate has a molecular weight of 390.52 g/mol, XLogP of 1.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,6R,7S)-3-[3-(aziridin-1-yl)propanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-(aziridin-1-yl)propanoate is sourced from PubChem (CID 124935016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).