tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate

C17H23ClN2O2 — CID 107241815

IUPACtert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-9-13(10-20)19-15-7-4-11-8-12(18)5-6-14(11)15/h5-6,8,13,15,19H,4,7,9-10H2,1-3H3
InChIKeyRBHVRPYNTKGEHR-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate (PubChem CID 107241815) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
PubChem CID107241815
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-9-13(10-20)19-15-7-4-11-8-12(18)5-6-14(11)15/h5-6,8,13,15,19H,4,7,9-10H2,1-3H3
InChIKeyRBHVRPYNTKGEHR-UHFFFAOYSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
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tert-butyl N-[1-(oxetan-3-ylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
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tert-butyl N-[2-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate (CID 107241815) is tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC2CCc3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate?
The InChIKey is RBHVRPYNTKGEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-9-13(10-20)19-15-7-4-11-8-12(18)5-6-14(11)15/h5-6,8,13,15,19H,4,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate has a molecular weight of 322.84 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 107241815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).