trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate

C20H28N4O3 — CID 155678553

IUPACtrans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)cc2)C1
InChIInChI=1S/C20H28N4O3/c1-13(2)26-20(25)15-5-4-6-17(11-15)27-16-9-7-14(8-10-16)19-18(12-21)24(3)23-22-19/h7-10,13,15,17H,4-6,11-12,21H2,1-3H3/t15-,17-/m0/s1
InChIKeyUERDQXRGUSVIGM-RDJZCZTQSA-N
MW372.47 g/mol
LogP2.83
Rot. Bonds6

About trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 155678553) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
PubChem CID155678553
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)cc2)C1
InChIInChI=1S/C20H28N4O3/c1-13(2)26-20(25)15-5-4-6-17(11-15)27-16-9-7-14(8-10-16)19-18(12-21)24(3)23-22-19/h7-10,13,15,17H,4-6,11-12,21H2,1-3H3/t15-,17-/m0/s1
InChIKeyUERDQXRGUSVIGM-RDJZCZTQSA-N
XLogP2.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate (CID 155678553) is trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CN)cc2)C1.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is UERDQXRGUSVIGM-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)26-20(25)15-5-4-6-17(11-15)27-16-9-7-14(8-10-16)19-18(12-21)24(3)23-22-19/h7-10,13,15,17H,4-6,11-12,21H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155678553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).