[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid

C14H19NO3 — CID 141043389

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-9(15-13(17)18)12(16)10-5-7-11(8-6-10)14(2,3)4/h5-9,15H,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyXNCPWAIREBLFLC-VIFPVBQESA-N
MW249.31 g/mol
LogP2.82
Rot. Bonds3

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 141043389) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID141043389
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-9(15-13(17)18)12(16)10-5-7-11(8-6-10)14(2,3)4/h5-9,15H,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyXNCPWAIREBLFLC-VIFPVBQESA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100653
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
CID 61121057

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid (CID 141043389) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is XNCPWAIREBLFLC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(15-13(17)18)12(16)10-5-7-11(8-6-10)14(2,3)4/h5-9,15H,1-4H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 249.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 141043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).