ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate

C16H21NO2 — CID 7071032

IUPACethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@H](C(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-19-16(18)14-13(10(2)3)9-11-7-5-6-8-12(11)15(14)17/h5-8,10,13-14,17H,4,9H2,1-3H3/b17-15+/t13-,14+/m1/s1
InChIKeyADONWKCDIFIVKN-YIEWBZAFSA-N
MW259.35 g/mol
LogP3.06
Rot. Bonds3

About ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate

ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 7071032) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID7071032
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@H](C(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-19-16(18)14-13(10(2)3)9-11-7-5-6-8-12(11)15(14)17/h5-8,10,13-14,17H,4,9H2,1-3H3/b17-15+/t13-,14+/m1/s1
InChIKeyADONWKCDIFIVKN-YIEWBZAFSA-N
XLogP3.06
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 12322859
(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52943924
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945141
(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52949969
methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
CID 118724460
(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134139086
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(N-prop-2-enoxy-C-propylcarbonimidoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134141565
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(C-propan-2-yl-N-prop-2-enoxycarbonimidoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134149821
(1R,4aS,10aR)-6-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134153230
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
Ethyl 1-iminospiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
CID 73136183
(4aR,8aR)-4-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2,3-benzoxazin-1-one
CID 388206

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 7071032) is ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate is [H]/N=C1\c2ccccc2C[C@H](C(C)C)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is ADONWKCDIFIVKN-YIEWBZAFSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-19-16(18)14-13(10(2)3)9-11-7-5-6-8-12(11)15(14)17/h5-8,10,13-14,17H,4,9H2,1-3H3/b17-15+/t13-,14+/m1/s1.
What are the key properties of ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate?
ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 7071032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).