benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate

C17H25NO3 — CID 106484201

IUPACbenzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate
SMILESCC(CNC1CC(O)C1(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(10-18-14-9-15(19)17(14,2)3)16(20)21-11-13-7-5-4-6-8-13/h4-8,12,14-15,18-19H,9-11H2,1-3H3
InChIKeyXAJHTYWKAHEAEG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.11
Rot. Bonds6

About benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate

benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate (PubChem CID 106484201) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate
PubChem CID106484201
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate
SMILESCC(CNC1CC(O)C1(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(10-18-14-9-15(19)17(14,2)3)16(20)21-11-13-7-5-4-6-8-13/h4-8,12,14-15,18-19H,9-11H2,1-3H3
InChIKeyXAJHTYWKAHEAEG-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-hydroxycyclohexyl)amino]-2-methylpropanoate
CID 106484006
benzyl 3-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 106484199
3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanamide
CID 114629418
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate?
The IUPAC name of benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate (CID 106484201) is benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate is CC(CNC1CC(O)C1(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate?
The InChIKey is XAJHTYWKAHEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(10-18-14-9-15(19)17(14,2)3)16(20)21-11-13-7-5-4-6-8-13/h4-8,12,14-15,18-19H,9-11H2,1-3H3.
What are the key properties of benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate?
benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-methylpropanoate is sourced from PubChem (CID 106484201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).