tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C15H21N3O3 — CID 52938679

IUPACtert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)17-12-8-7-9-10(12)5-4-6-11(9)13(16)18-20/h4-6,12,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKeyQUJGMSDMKNCRRD-LBPRGKRZSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 52938679) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID52938679
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2c(/C(N)=N\O)cccc21
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)17-12-8-7-9-10(12)5-4-6-11(9)13(16)18-20/h4-6,12,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKeyQUJGMSDMKNCRRD-LBPRGKRZSA-N
XLogP2.29
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 52938679) is tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2c(/C(N)=N\O)cccc21.
What is the InChIKey of tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is QUJGMSDMKNCRRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)17-12-8-7-9-10(12)5-4-6-11(9)13(16)18-20/h4-6,12,20H,7-8H2,1-3H3,(H2,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-4-[(E)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 52938679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).