ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate

C21H25NO4 — CID 56929944

IUPACethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4/c1-6-25-19(23)14(2)18(22-20(24)26-21(3,4)5)17-12-11-15-9-7-8-10-16(15)13-17/h7-13,18H,2,6H2,1,3-5H3,(H,22,24)/t18-/m1/s1
InChIKeyDYRISDVLHYTIKJ-GOSISDBHSA-N
MW355.43 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate

ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate (PubChem CID 56929944) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
PubChem CID56929944
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C21H25NO4/c1-6-25-19(23)14(2)18(22-20(24)26-21(3,4)5)17-12-11-15-9-7-8-10-16(15)13-17/h7-13,18H,2,6H2,1,3-5H3,(H,22,24)/t18-/m1/s1
InChIKeyDYRISDVLHYTIKJ-GOSISDBHSA-N
XLogP4.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
CID 171544517
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
ethyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15364975
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
CID 158202232
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate (CID 56929944) is ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate is C=C(C(=O)OCC)[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
The InChIKey is DYRISDVLHYTIKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-25-19(23)14(2)18(22-20(24)26-21(3,4)5)17-12-11-15-9-7-8-10-16(15)13-17/h7-13,18H,2,6H2,1,3-5H3,(H,22,24)/t18-/m1/s1.
What are the key properties of ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate?
ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate is sourced from PubChem (CID 56929944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).