ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate

C17H23NO4 — CID 134940526

IUPACethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-6-21-15(19)12(2)14(13-10-8-7-9-11-13)18-16(20)22-17(3,4)5/h7-11,14H,2,6H2,1,3-5H3,(H,18,20)/t14-/m0/s1
InChIKeyUYXCINCSHHFXNB-AWEZNQCLSA-N
MW305.37 g/mol
LogP3.37
Rot. Bonds5

About ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate

ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate (PubChem CID 134940526) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
PubChem CID134940526
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-6-21-15(19)12(2)14(13-10-8-7-9-11-13)18-16(20)22-17(3,4)5/h7-11,14H,2,6H2,1,3-5H3,(H,18,20)/t14-/m0/s1
InChIKeyUYXCINCSHHFXNB-AWEZNQCLSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.37
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-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 56929944
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl 2-[phenyl-[(2-phenylacetyl)amino]methyl]prop-2-enoate
CID 101412885
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate (CID 134940526) is ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate is C=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate?
The InChIKey is UYXCINCSHHFXNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-21-15(19)12(2)14(13-10-8-7-9-11-13)18-16(20)22-17(3,4)5/h7-11,14H,2,6H2,1,3-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate?
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 134940526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).