tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate

C19H28N2O2 — CID 104538154

IUPACtert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCc3ccccc32)C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-10-14(13-21)12-20-17-9-8-15-6-4-5-7-16(15)17/h4-7,14,17,20H,8-13H2,1-3H3
InChIKeyOCLCLBILEAZAKJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 104538154) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID104538154
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCc3ccccc32)C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-10-14(13-21)12-20-17-9-8-15-6-4-5-7-16(15)17/h4-7,14,17,20H,8-13H2,1-3H3
InChIKeyOCLCLBILEAZAKJ-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
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tert-butyl N-[1-cyclopropyl-2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate (CID 104538154) is tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CCc3ccccc32)C1.
What is the InChIKey of tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OCLCLBILEAZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-10-14(13-21)12-20-17-9-8-15-6-4-5-7-16(15)17/h4-7,14,17,20H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104538154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).