tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate

C16H24N2O3 — CID 95781912

IUPACtert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11-8-6-7-9-13(11)18-14(19)10-12(2)17-15(20)21-16(3,4)5/h6-9,12H,10H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyRLGDVSYGPMRQCX-GFCCVEGCSA-N
MW292.38 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate (PubChem CID 95781912) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
PubChem CID95781912
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11-8-6-7-9-13(11)18-14(19)10-12(2)17-15(20)21-16(3,4)5/h6-9,12H,10H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyRLGDVSYGPMRQCX-GFCCVEGCSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009690
tert-butyl N-[(1S)-3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 97006840
tert-butyl N-[3-[2-(dimethylamino)anilino]-3-oxo-1-phenylpropyl]carbamate
CID 71845559
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
tert-butyl N-[2-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]carbamate
CID 142869168
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate (CID 95781912) is tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate is Cc1ccccc1NC(=O)C[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate?
The InChIKey is RLGDVSYGPMRQCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-8-6-7-9-13(11)18-14(19)10-12(2)17-15(20)21-16(3,4)5/h6-9,12H,10H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 95781912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).