tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate

C14H20N2O2 — CID 58686056

IUPACtert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(N)ccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDZODLSYYJVFGGO-LBPRGKRZSA-N
MW248.33 g/mol
LogP2.78
Rot. Bonds1

About tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58686056) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID58686056
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(N)ccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyDZODLSYYJVFGGO-LBPRGKRZSA-N
XLogP2.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58686056) is tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cc(N)ccc21.
What is the InChIKey of tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is DZODLSYYJVFGGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12/h5-6,8,12H,4,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 248.33 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-5-amino-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58686056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).