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

C15H21N3O3 — CID 75966851

IUPACtert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(C(N)=NO)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)
InChIKeyQUJGMSDMKNCRRD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds2

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

tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 75966851) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID75966851
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(C(N)=NO)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)
InChIKeyQUJGMSDMKNCRRD-UHFFFAOYSA-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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Related Compounds

tert-butyl ((1R,2R)-2-amino-2,3-dihydro-1H-inden-1-yl)carbamate
CID 11299644
tert-butyl N-((1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl)carbamate
CID 50999060
tert-butyl N-(5-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 69379444
Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester
CID 67312959
tert-butyl N-((N'-hydroxycarbamimidoyl)(phenyl)methyl)carbamate
CID 16740626
tert-butyl N-(6-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 130119913
tert-butyl N-[(1-amino-2,3-dihydro-1H-inden-5-yl)methyl]carbamate hydrochloride
CID 137963950
tert-butyl N-(7-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 155973168
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 68618459
1,1-Dimethylethyl N-((1R)-5-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 118990136
Aminoindan-5-yl-ethyl methyl carbamate
CID 129711328
tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 75966851) is tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2c(C(N)=NO)cccc21.
What is the InChIKey of tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is QUJGMSDMKNCRRD-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[4-(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-[4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 75966851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).