ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C21H23NO4 — CID 69204218

IUPACethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-20(23)18-12-16-10-6-7-11-17(16)13-19(18)22-21(24)26-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,22,24)
InChIKeyLAEAWNCWCPMXJZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.26
Rot. Bonds5

About ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 69204218) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID69204218
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-20(23)18-12-16-10-6-7-11-17(16)13-19(18)22-21(24)26-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,22,24)
InChIKeyLAEAWNCWCPMXJZ-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849502
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
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
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 69204218) is ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)C1Cc2ccccc2CC1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is LAEAWNCWCPMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-20(23)18-12-16-10-6-7-11-17(16)13-19(18)22-21(24)26-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3,(H,22,24).
What are the key properties of ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 69204218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).