chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C9H16ClNO4 — CID 174709718

IUPACchloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCl
InChIInChI=1S/C9H16ClNO4/c1-5-6(7(12)15-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
InChIKeyOYXHAGOZBLRKBO-LURJTMIESA-N
MW237.68 g/mol
LogP1.99
Rot. Bonds3

About chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 174709718) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namechloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID174709718
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Namechloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCl
InChIInChI=1S/C9H16ClNO4/c1-5-6(7(12)15-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
InChIKeyOYXHAGOZBLRKBO-LURJTMIESA-N
XLogP1.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
CID 162513184
CID 162513184
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
methyl 2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391128
tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
CID 177029791
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 173185703
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
tert-butyl 2-acetamidobutanoate
CID 14390034

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 174709718) is chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCl.
What is the InChIKey of chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OYXHAGOZBLRKBO-LURJTMIESA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-5-6(7(12)15-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1.
What are the key properties of chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 237.68 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 174709718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).