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

C20H20N2O3 — CID 91171384

IUPACbenzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESN#CC[C@@H]1c2ccccc2C[C@@H](NC(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H20N2O3/c21-11-10-17-16-9-5-4-8-15(16)12-18(19(17)23)22-20(24)25-13-14-6-2-1-3-7-14/h1-9,17-19,23H,10,12-13H2,(H,22,24)/t17-,18-,19-/m1/s1
InChIKeyKAHWABMFDTXRDT-GUDVDZBRSA-N
MW336.39 g/mol
LogP2.90
Rot. Bonds4

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

benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 91171384) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID91171384
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namebenzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESN#CC[C@@H]1c2ccccc2C[C@@H](NC(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H20N2O3/c21-11-10-17-16-9-5-4-8-15(16)12-18(19(17)23)22-20(24)25-13-14-6-2-1-3-7-14/h1-9,17-19,23H,10,12-13H2,(H,22,24)/t17-,18-,19-/m1/s1
InChIKeyKAHWABMFDTXRDT-GUDVDZBRSA-N
XLogP2.90
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 91608810
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 91171384) is benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is N#CC[C@@H]1c2ccccc2C[C@@H](NC(=O)OCc2ccccc2)[C@@H]1O.
What is the InChIKey of benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is KAHWABMFDTXRDT-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-11-10-17-16-9-5-4-8-15(16)12-18(19(17)23)22-20(24)25-13-14-6-2-1-3-7-14/h1-9,17-19,23H,10,12-13H2,(H,22,24)/t17-,18-,19-/m1/s1.
What are the key properties of benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 91171384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).