tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C16H23N3O3 — CID 140565327

IUPACtert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2c(/C(N)=N/O)cccc21
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-13-9-5-6-10-11(13)7-4-8-12(10)14(17)19-21/h4,7-8,13,21H,5-6,9H2,1-3H3,(H2,17,19)(H,18,20)/t13-/m1/s1
InChIKeyQZMNMDGWNAPUGU-CYBMUJFWSA-N
MW305.38 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 140565327) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID140565327
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2c(/C(N)=N/O)cccc21
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-13-9-5-6-10-11(13)7-4-8-12(10)14(17)19-21/h4,7-8,13,21H,5-6,9H2,1-3H3,(H2,17,19)(H,18,20)/t13-/m1/s1
InChIKeyQZMNMDGWNAPUGU-CYBMUJFWSA-N
XLogP2.68
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.68
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 N-[(1R)-5-(N'-hydroxycarbamimidoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123394794
tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 164817450
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86596030
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68925513
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 83671430
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
(1S)-N',1-dihydroxy-2,3-dihydro-1H-indene-4-carboximidamide
CID 58344597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 140565327) is tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCc2c(/C(N)=N/O)cccc21.
What is the InChIKey of tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is QZMNMDGWNAPUGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)18-13-9-5-6-10-11(13)7-4-8-12(10)14(17)19-21/h4,7-8,13,21H,5-6,9H2,1-3H3,(H2,17,19)(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 140565327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).