benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C26H26N2O5 — CID 15645376

IUPACbenzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H]1CCc2ccccc2[C@H]1O)OCc1ccccc1
InChIInChI=1S/C26H26N2O5/c29-24-22-14-8-7-13-21(22)15-16-23(24)28(26(31)33-18-20-11-5-2-6-12-20)27-25(30)32-17-19-9-3-1-4-10-19/h1-14,23-24,29H,15-18H2,(H,27,30)/t23-,24+/m0/s1
InChIKeyFWZOPMBGHIIZPL-BJKOFHAPSA-N
MW446.50 g/mol
LogP4.51
Rot. Bonds5

About benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 15645376) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID15645376
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namebenzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H]1CCc2ccccc2[C@H]1O)OCc1ccccc1
InChIInChI=1S/C26H26N2O5/c29-24-22-14-8-7-13-21(22)15-16-23(24)28(26(31)33-18-20-11-5-2-6-12-20)27-25(30)32-17-19-9-3-1-4-10-19/h1-14,23-24,29H,15-18H2,(H,27,30)/t23-,24+/m0/s1
InChIKeyFWZOPMBGHIIZPL-BJKOFHAPSA-N
XLogP4.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(phenylmethoxycarbonylamino)-N-[(1S,2S)-2-propan-2-ylcyclopent-3-en-1-yl]carbamate
CID 101430908
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 134850930
benzyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 118298662
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
(1S)-8-hydroxy-1-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 54233125
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
CID 165145770
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 15645376) is benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@H]1CCc2ccccc2[C@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is FWZOPMBGHIIZPL-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-24-22-14-8-7-13-21(22)15-16-23(24)28(26(31)33-18-20-11-5-2-6-12-20)27-25(30)32-17-19-9-3-1-4-10-19/h1-14,23-24,29H,15-18H2,(H,27,30)/t23-,24+/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 446.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 15645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).