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

C10H16N2O4 — CID 91884961

IUPACtert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CC#N)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16N2O4/c1-10(2,3)12(9(14)15)7(5-6-11)8(13)16-4/h7H,5H2,1-4H3,(H,14,15)/t7-/m0/s1
InChIKeyMHMYHALNODOTCZ-ZETCQYMHSA-N
MW228.25 g/mol
LogP1.22
Rot. Bonds3

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

tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 91884961) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid
PubChem CID91884961
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nametert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CC#N)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16N2O4/c1-10(2,3)12(9(14)15)7(5-6-11)8(13)16-4/h7H,5H2,1-4H3,(H,14,15)/t7-/m0/s1
InChIKeyMHMYHALNODOTCZ-ZETCQYMHSA-N
XLogP1.22
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
CID 24775134
methyl 3-cyano-2-methoxypropanoate
CID 558532
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
methyl 2-(aminomethyl)-3-cyanopropanoate
CID 158944496
methyl 2-(cyanomethyl)butanoate
CID 15312095
[(2R)-1-aminooxypropan-2-yl]-tert-butylcarbamic acid
CID 118073922
[(2S)-1-aminooxypropan-2-yl]-tert-butylcarbamic acid
CID 87267527
methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate
CID 173412976
methyl 2-(1-cyanobutan-2-ylamino)-3-methylbutanoate
CID 43452264
tert-butyl-[3-cyclopropyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamic acid
CID 174185990
[(2R)-4-aminobutan-2-yl]-tert-butylcarbamic acid
CID 71650806

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid (CID 91884961) is tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid is COC(=O)[C@H](CC#N)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is MHMYHALNODOTCZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)12(9(14)15)7(5-6-11)8(13)16-4/h7H,5H2,1-4H3,(H,14,15)/t7-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 228.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 91884961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).