[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid

C10H19N3O4 — CID 173067942

IUPAC[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)ON=C(N)[C@H](C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-6(8(11)12-17-7(2)14)13(9(15)16)10(3,4)5/h6H,1-5H3,(H2,11,12)(H,15,16)/t6-/m0/s1
InChIKeyCTPXKHFTXTUYLR-LURJTMIESA-N
MW245.28 g/mol
LogP0.99
Rot. Bonds3

About [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 173067942) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid
PubChem CID173067942
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid
SMILESCC(=O)ON=C(N)[C@H](C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-6(8(11)12-17-7(2)14)13(9(15)16)10(3,4)5/h6H,1-5H3,(H2,11,12)(H,15,16)/t6-/m0/s1
InChIKeyCTPXKHFTXTUYLR-LURJTMIESA-N
XLogP0.99
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
1-aminopropan-2-yl(tert-butyl)carbamic acid
CID 18956038
[(Z)-2,2,4-trimethylpentan-3-ylideneamino] acetate
CID 129117712
[(2R)-1-aminooxypropan-2-yl]-tert-butylcarbamic acid
CID 118073922
[(2S)-1-aminooxypropan-2-yl]-tert-butylcarbamic acid
CID 87267527
(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
[(2R)-4-aminobutan-2-yl]-tert-butylcarbamic acid
CID 71650806
CID 162314144
CID 162314144
[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
CID 162411014
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
(1-azido-4-methylpentan-2-yl)-tert-butylcarbamic acid
CID 19820738
tert-butyl-[(2S,3R)-4-chloro-3-hydroxybutan-2-yl]carbamic acid
CID 90074078

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid (CID 173067942) is [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid is CC(=O)ON=C(N)[C@H](C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is CTPXKHFTXTUYLR-LURJTMIESA-N. The full InChI is InChI=1S/C10H19N3O4/c1-6(8(11)12-17-7(2)14)13(9(15)16)10(3,4)5/h6H,1-5H3,(H2,11,12)(H,15,16)/t6-/m0/s1.
What are the key properties of [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 245.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 173067942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).