tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate

C19H29NO4 — CID 164529549

IUPACtert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-18(2,3)23-16(21)12-11-14-7-9-15(10-8-14)13-20-17(22)24-19(4,5)6/h7-10H,11-13H2,1-6H3,(H,20,22)
InChIKeySUVMJZZFFSRWRP-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate

tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate (PubChem CID 164529549) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
PubChem CID164529549
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-18(2,3)23-16(21)12-11-14-7-9-15(10-8-14)13-20-17(22)24-19(4,5)6/h7-10H,11-13H2,1-6H3,(H,20,22)
InChIKeySUVMJZZFFSRWRP-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate (CID 164529549) is tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
The InChIKey is SUVMJZZFFSRWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-18(2,3)23-16(21)12-11-14-7-9-15(10-8-14)13-20-17(22)24-19(4,5)6/h7-10H,11-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate?
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate has a molecular weight of 335.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 164529549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).