tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate

C12H23NO3 — CID 115977937

IUPACtert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NC1(CO)CC1
InChIInChI=1S/C12H23NO3/c1-9(13-12(8-14)5-6-12)7-10(15)16-11(2,3)4/h9,13-14H,5-8H2,1-4H3
InChIKeySHXZZZPGIUDAJW-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate

tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate (PubChem CID 115977937) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate
PubChem CID115977937
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NC1(CO)CC1
InChIInChI=1S/C12H23NO3/c1-9(13-12(8-14)5-6-12)7-10(15)16-11(2,3)4/h9,13-14H,5-8H2,1-4H3
InChIKeySHXZZZPGIUDAJW-UHFFFAOYSA-N
XLogP1.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]acetic acid
CID 87341796
3-[[1-(hydroxymethyl)cyclobutyl]amino]-N,N-dimethylbutanamide
CID 115928006
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]butanoic acid
CID 62553184
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]amino]propanoate
CID 103249148
tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
CID 110012218
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate?
The IUPAC name of tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate (CID 115977937) is tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate?
The canonical SMILES for tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate is CC(CC(=O)OC(C)(C)C)NC1(CO)CC1.
What is the InChIKey of tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate?
The InChIKey is SHXZZZPGIUDAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(13-12(8-14)5-6-12)7-10(15)16-11(2,3)4/h9,13-14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate?
tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate is sourced from PubChem (CID 115977937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).