(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene

C41H44N2O4 — CID 158202232

IUPAC(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
SMILESC=Cc1ccc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CO)c1ccc2ccccc2c1.N[C@@H](CO)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO3.C12H13NO.C12H10/c1-17(2,3)21-16(20)18-15(11-19)14-9-8-12-6-4-5-7-13(12)10-14;13-12(8-14)11-6-5-9-3-1-2-4-10(9)7-11;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h4-10,15,19H,11H2,1-3H3,(H,18,20);1-7,12,14H,8,13H2;2-9H,1H2/t15-;12-;/m00./s1
InChIKeyGBBQIMMUDNGDQX-MNHBYHHDSA-N
MW628.81 g/mol
LogP8.71
Rot. Bonds6

About (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene

(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene (PubChem CID 158202232) has the molecular formula C41H44N2O4 and a molecular weight of 628.81 g/mol. Its IUPAC name is (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene.

Molecular Properties

Compound Name(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
PubChem CID158202232
Molecular FormulaC41H44N2O4
Molecular Weight628.81 g/mol
Exact Mass628.33
IUPAC Name(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
SMILESC=Cc1ccc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CO)c1ccc2ccccc2c1.N[C@@H](CO)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO3.C12H13NO.C12H10/c1-17(2,3)21-16(20)18-15(11-19)14-9-8-12-6-4-5-7-13(12)10-14;13-12(8-14)11-6-5-9-3-1-2-4-10(9)7-11;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h4-10,15,19H,11H2,1-3H3,(H,18,20);1-7,12,14H,8,13H2;2-9H,1H2/t15-;12-;/m00./s1
InChIKeyGBBQIMMUDNGDQX-MNHBYHHDSA-N
XLogP8.71
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15364975
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
2-trimethylsilylethyl N-[(1S)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15421860
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 56929944
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[(2R)-2-naphthalen-2-yl-2-(3-pyridin-4-ylpropanoylamino)ethyl]carbamate
CID 97248440
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene?
The IUPAC name of (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene (CID 158202232) is (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene.
What is the SMILES notation for (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene?
The canonical SMILES for (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene is C=Cc1ccc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CO)c1ccc2ccccc2c1.N[C@@H](CO)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene?
The InChIKey is GBBQIMMUDNGDQX-MNHBYHHDSA-N. The full InChI is InChI=1S/C17H21NO3.C12H13NO.C12H10/c1-17(2,3)21-16(20)18-15(11-19)14-9-8-12-6-4-5-7-13(12)10-14;13-12(8-14)11-6-5-9-3-1-2-4-10(9)7-11;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h4-10,15,19H,11H2,1-3H3,(H,18,20);1-7,12,14H,8,13H2;2-9H,1H2/t15-;12-;/m00./s1.
What are the key properties of (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene?
(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene has a molecular weight of 628.81 g/mol, XLogP of 8.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene is sourced from PubChem (CID 158202232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).