trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate

C20H27N3O3 — CID 155963975

IUPACtrans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)NCc2ccc3c(c2)cc(C)n3C)C1(C)C
InChIInChI=1S/C20H27N3O3/c1-12-8-14-9-13(6-7-16(14)23(12)4)11-21-19(25)22-17-10-15(18(24)26-5)20(17,2)3/h6-9,15,17H,10-11H2,1-5H3,(H2,21,22,25)/t15-,17-/m1/s1
InChIKeyPTDJTIOAOUOOME-NVXWUHKLSA-N
MW357.45 g/mol
LogP2.87
Rot. Bonds4

About trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate

trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 155963975) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID155963975
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametrans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](NC(=O)NCc2ccc3c(c2)cc(C)n3C)C1(C)C
InChIInChI=1S/C20H27N3O3/c1-12-8-14-9-13(6-7-16(14)23(12)4)11-21-19(25)22-17-10-15(18(24)26-5)20(17,2)3/h6-9,15,17H,10-11H2,1-5H3,(H2,21,22,25)/t15-,17-/m1/s1
InChIKeyPTDJTIOAOUOOME-NVXWUHKLSA-N
XLogP2.87
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate (CID 155963975) is trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate is COC(=O)[C@H]1C[C@@H](NC(=O)NCc2ccc3c(c2)cc(C)n3C)C1(C)C.
What is the InChIKey of trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is PTDJTIOAOUOOME-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12-8-14-9-13(6-7-16(14)23(12)4)11-21-19(25)22-17-10-15(18(24)26-5)20(17,2)3/h6-9,15,17H,10-11H2,1-5H3,(H2,21,22,25)/t15-,17-/m1/s1.
What are the key properties of trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate?
trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-[(1,2-dimethylindol-5-yl)methylcarbamoylamino]-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 155963975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).