[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate

C22H31N5O4 — CID 11886639

IUPAC[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
SMILESCN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)14-6-8-15(9-7-14)23-21(28)31-18-13-30-19-17(12-29-20(18)19)27-11-16(24-25-27)10-26(4)5/h6-9,11,17-20H,10,12-13H2,1-5H3,(H,23,28)/t17-,18+,19+,20+/m0/s1
InChIKeyKIZHCLZLGZZTRL-MTQWCTHYSA-N
MW429.52 g/mol
LogP2.59
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 11886639) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
PubChem CID11886639
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
SMILESCN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)14-6-8-15(9-7-14)23-21(28)31-18-13-30-19-17(12-29-20(18)19)27-11-16(24-25-27)10-26(4)5/h6-9,11,17-20H,10,12-13H2,1-5H3,(H,23,28)/t17-,18+,19+,20+/m0/s1
InChIKeyKIZHCLZLGZZTRL-MTQWCTHYSA-N
XLogP2.59
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate (CID 11886639) is [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate is CN(C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is KIZHCLZLGZZTRL-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)14-6-8-15(9-7-14)23-21(28)31-18-13-30-19-17(12-29-20(18)19)27-11-16(24-25-27)10-26(4)5/h6-9,11,17-20H,10,12-13H2,1-5H3,(H,23,28)/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 429.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 11886639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).