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

C45H66N6O6 — CID 158735522

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@@H]1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@H]1CCCc2ccc(N)cc21
InChIInChI=1S/3C15H22N2O2/c3*1-15(2,3)19-14(18)17-13-6-4-5-10-7-8-11(16)9-12(10)13/h3*7-9,13H,4-6,16H2,1-3H3,(H,17,18)/t2*13-;/m10./s1
InChIKeyILPZIHJBBZTDLQ-HAEKBSCCSA-N
MW787.06 g/mol
LogP9.51
Rot. Bonds3

About 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

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 (PubChem CID 158735522) has the molecular formula C45H66N6O6 and a molecular weight of 787.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158735522
Molecular FormulaC45H66N6O6
Molecular Weight787.06 g/mol
Exact Mass786.50
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@@H]1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@H]1CCCc2ccc(N)cc21
InChIInChI=1S/3C15H22N2O2/c3*1-15(2,3)19-14(18)17-13-6-4-5-10-7-8-11(16)9-12(10)13/h3*7-9,13H,4-6,16H2,1-3H3,(H,17,18)/t2*13-;/m10./s1
InChIKeyILPZIHJBBZTDLQ-HAEKBSCCSA-N
XLogP9.51
TPSA193.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 59.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@@H]1CCCc2ccc(N)cc21.CC(C)(C)OC(=O)N[C@H]1CCCc2ccc(N)cc21.
What is the InChIKey of 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?
The InChIKey is ILPZIHJBBZTDLQ-HAEKBSCCSA-N. The full InChI is InChI=1S/3C15H22N2O2/c3*1-15(2,3)19-14(18)17-13-6-4-5-10-7-8-11(16)9-12(10)13/h3*7-9,13H,4-6,16H2,1-3H3,(H,17,18)/t2*13-;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 787.06 g/mol, XLogP of 9.51, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158735522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).