tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate

C16H23NO4 — CID 146559295

IUPACtert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
SMILESCc1cccc(COC(=O)NCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)11-20-15(19)17-9-8-14(18)21-16(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,17,19)
InChIKeyLJSGOMLZTRKDAS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate

tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate (PubChem CID 146559295) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
PubChem CID146559295
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
SMILESCc1cccc(COC(=O)NCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)11-20-15(19)17-9-8-14(18)21-16(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,17,19)
InChIKeyLJSGOMLZTRKDAS-UHFFFAOYSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 155797460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate (CID 146559295) is tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate is Cc1cccc(COC(=O)NCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate?
The InChIKey is LJSGOMLZTRKDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)11-20-15(19)17-9-8-14(18)21-16(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate?
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 146559295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).