ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C22H25NO5 — CID 91608810

IUPACethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1[C@H](NC(=O)OCc2ccccc2)Cc2ccccc2[C@@H]1O
InChIInChI=1S/C22H25NO5/c1-2-27-20(24)13-18-19(12-16-10-6-7-11-17(16)21(18)25)23-22(26)28-14-15-8-4-3-5-9-15/h3-11,18-19,21,25H,2,12-14H2,1H3,(H,23,26)/t18?,19-,21+/m1/s1
InChIKeyGPAHGBFUUIMFJP-FQRLBTLJSA-N
MW383.44 g/mol
LogP3.14
Rot. Bonds6

About ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 91608810) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID91608810
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1[C@H](NC(=O)OCc2ccccc2)Cc2ccccc2[C@@H]1O
InChIInChI=1S/C22H25NO5/c1-2-27-20(24)13-18-19(12-16-10-6-7-11-17(16)21(18)25)23-22(26)28-14-15-8-4-3-5-9-15/h3-11,18-19,21,25H,2,12-14H2,1H3,(H,23,26)/t18?,19-,21+/m1/s1
InChIKeyGPAHGBFUUIMFJP-FQRLBTLJSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate with MolForge

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Related Compounds

ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-[(2R,3R,4R)-4-(cyanomethyl)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 91171384
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
ethyl 2-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]oxyacetate
CID 118505288
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-ethyl (1R,4R)-1,3-dihydroxy-4-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 57154777
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 91608810) is ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1[C@H](NC(=O)OCc2ccccc2)Cc2ccccc2[C@@H]1O.
What is the InChIKey of ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is GPAHGBFUUIMFJP-FQRLBTLJSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-27-20(24)13-18-19(12-16-10-6-7-11-17(16)21(18)25)23-22(26)28-14-15-8-4-3-5-9-15/h3-11,18-19,21,25H,2,12-14H2,1H3,(H,23,26)/t18?,19-,21+/m1/s1.
What are the key properties of ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 383.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 91608810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).