tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate

C15H21NO3 — CID 59029479

IUPACtert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
SMILESCc1cccc(CC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11-6-5-7-12(8-11)9-13(17)10-16-14(18)19-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKeyMDNHXOYSXCWRCN-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate

tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate (PubChem CID 59029479) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
PubChem CID59029479
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
SMILESCc1cccc(CC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO3/c1-11-6-5-7-12(8-11)9-13(17)10-16-14(18)19-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKeyMDNHXOYSXCWRCN-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate (CID 59029479) is tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate is Cc1cccc(CC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate?
The InChIKey is MDNHXOYSXCWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-6-5-7-12(8-11)9-13(17)10-16-14(18)19-15(2,3)4/h5-8H,9-10H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate?
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate is sourced from PubChem (CID 59029479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).