methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

C15H21NO5 — CID 58978962

IUPACmethyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(O)cc1CNC(=O)OC(C)C
InChIInChI=1S/C15H21NO5/c1-10(2)21-15(19)16-9-12-8-13(17)6-4-11(12)5-7-14(18)20-3/h4,6,8,10,17H,5,7,9H2,1-3H3,(H,16,19)
InChIKeyMBFPKWLOVCVIDP-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (PubChem CID 58978962) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
PubChem CID58978962
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(O)cc1CNC(=O)OC(C)C
InChIInChI=1S/C15H21NO5/c1-10(2)21-15(19)16-9-12-8-13(17)6-4-11(12)5-7-14(18)20-3/h4,6,8,10,17H,5,7,9H2,1-3H3,(H,16,19)
InChIKeyMBFPKWLOVCVIDP-UHFFFAOYSA-N
XLogP2.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 3-[4-(difluoromethyl)-2-iodophenyl]propanoate
CID 134634691
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 3-[4-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634678
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
tert-butyl 3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
CID 58979287
methyl 2-[2-(aminomethyl)-4-hydroxyphenyl]acetate
CID 174377629
propan-2-yl N-(quinolin-5-ylmethyl)carbamate
CID 135387719

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (CID 58978962) is methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is COC(=O)CCc1ccc(O)cc1CNC(=O)OC(C)C.
What is the InChIKey of methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The InChIKey is MBFPKWLOVCVIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(2)21-15(19)16-9-12-8-13(17)6-4-11(12)5-7-14(18)20-3/h4,6,8,10,17H,5,7,9H2,1-3H3,(H,16,19).
What are the key properties of methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate has a molecular weight of 295.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 58978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).