tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate

C16H24N2O3 — CID 174369964

IUPACtert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
SMILESCN(C)[C@@H](c1ccccc1)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)17-13(11-19)14(18(4)5)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,17,20)/t13?,14-/m0/s1
InChIKeyYWXDZTRMLOVXJP-KZUDCZAMSA-N
MW292.38 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate

tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate (PubChem CID 174369964) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
PubChem CID174369964
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate
SMILESCN(C)[C@@H](c1ccccc1)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)17-13(11-19)14(18(4)5)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,17,20)/t13?,14-/m0/s1
InChIKeyYWXDZTRMLOVXJP-KZUDCZAMSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide
CID 139037229
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
tert-butyl N-[2-[(2-hydroxy-1,2-diphenylethyl)-methylamino]-2-oxoethyl]carbamate
CID 123313324
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate (CID 174369964) is tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate is CN(C)[C@@H](c1ccccc1)C(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate?
The InChIKey is YWXDZTRMLOVXJP-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)17-13(11-19)14(18(4)5)12-9-7-6-8-10-12/h6-11,13-14H,1-5H3,(H,17,20)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(dimethylamino)-3-oxo-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 174369964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).