ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate

C16H23NO5 — CID 117494131

IUPACethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
SMILESCCOC(=O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO5/c1-5-21-14(19)13(18)12-8-6-7-11(9-12)10-17-15(20)22-16(2,3)4/h6-9,13,18H,5,10H2,1-4H3,(H,17,20)
InChIKeyYTLMONPQQQVXRQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate

ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate (PubChem CID 117494131) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
PubChem CID117494131
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
SMILESCCOC(=O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO5/c1-5-21-14(19)13(18)12-8-6-7-11(9-12)10-17-15(20)22-16(2,3)4/h6-9,13,18H,5,10H2,1-4H3,(H,17,20)
InChIKeyYTLMONPQQQVXRQ-UHFFFAOYSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
ethyl 4-methyl-2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]pentanoate
CID 169172040
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
CID 152753932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate (CID 117494131) is ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate is CCOC(=O)C(O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate?
The InChIKey is YTLMONPQQQVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-21-14(19)13(18)12-8-6-7-11(9-12)10-17-15(20)22-16(2,3)4/h6-9,13,18H,5,10H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate?
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate has a molecular weight of 309.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate is sourced from PubChem (CID 117494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).