propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C12H23NO4 — CID 141391129

IUPACpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCOC(=O)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8-16-10(14)9(7-2)13-11(15)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)
InChIKeyGGKLSLZVJFOEFS-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds5

About propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 141391129) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID141391129
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCOC(=O)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8-16-10(14)9(7-2)13-11(15)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15)
InChIKeyGGKLSLZVJFOEFS-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
CID 162513184
CID 162513184
2-(pyrimidin-2-ylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 95281054
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
methyl 2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391128
tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
CID 177029791
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 141391129) is propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCOC(=O)C(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GGKLSLZVJFOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-8-16-10(14)9(7-2)13-11(15)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,15).
What are the key properties of propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 141391129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).