tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid

C15H21NO4 — CID 66812593

IUPACtert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cccc(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-10(16(14(18)19)15(2,3)4)13(17)11-7-6-8-12(9-11)20-5/h6-10H,1-5H3,(H,18,19)/t10-/m0/s1
InChIKeyQXWQNEJABXFBEA-JTQLQIEISA-N
MW279.34 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 66812593) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID66812593
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1cccc(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-10(16(14(18)19)15(2,3)4)13(17)11-7-6-8-12(9-11)20-5/h6-10H,1-5H3,(H,18,19)/t10-/m0/s1
InChIKeyQXWQNEJABXFBEA-JTQLQIEISA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
(2R,3R)-2-hydroxy-3-methoxy-1-(3-methoxyphenyl)-3-phenylpropan-1-one
CID 122377708
2-ethoxy-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116709839
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
3-methoxy-N-[(2-methyl-1-phenylpropylidene)amino]benzamide
CID 4152734
N,N-dihydroxy-3-methoxybenzamide
CID 91426750

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid (CID 66812593) is tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid is COc1cccc(C(=O)[C@H](C)N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QXWQNEJABXFBEA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(16(14(18)19)15(2,3)4)13(17)11-7-6-8-12(9-11)20-5/h6-10H,1-5H3,(H,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 279.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 66812593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).