tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate

C18H29N3O4 — CID 91129015

IUPACtert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)C2CC(C(N)=O)N2)NC2CCCCC21
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)13-9-6-4-5-7-10(9)21-14(13)15(22)11-8-12(20-11)16(19)23/h9-14,20-21H,4-8H2,1-3H3,(H2,19,23)
InChIKeyOSAKNMKJGGNQKW-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.26
Rot. Bonds4

About tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate

tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate (PubChem CID 91129015) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
PubChem CID91129015
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)C2CC(C(N)=O)N2)NC2CCCCC21
InChIInChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)13-9-6-4-5-7-10(9)21-14(13)15(22)11-8-12(20-11)16(19)23/h9-14,20-21H,4-8H2,1-3H3,(H2,19,23)
InChIKeyOSAKNMKJGGNQKW-UHFFFAOYSA-N
XLogP0.26
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate (CID 91129015) is tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate is CC(C)(C)OC(=O)C1C(C(=O)C2CC(C(N)=O)N2)NC2CCCCC21.
What is the InChIKey of tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
The InChIKey is OSAKNMKJGGNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-18(2,3)25-17(24)13-9-6-4-5-7-10(9)21-14(13)15(22)11-8-12(20-11)16(19)23/h9-14,20-21H,4-8H2,1-3H3,(H2,19,23).
What are the key properties of tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate?
tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-carbamoylazetidine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-3-carboxylate is sourced from PubChem (CID 91129015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).