tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate

C16H24ClNO3 — CID 110013393

IUPACtert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)c1ccccc1Cl
InChIInChI=1S/C16H24ClNO3/c1-11(9-15(20)21-16(2,3)4)18-10-14(19)12-7-5-6-8-13(12)17/h5-8,11,14,18-19H,9-10H2,1-4H3
InChIKeyAIMISQXAQXPMIL-UHFFFAOYSA-N
MW313.82 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate

tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate (PubChem CID 110013393) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
PubChem CID110013393
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Nametert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate
SMILESCC(CC(=O)OC(C)(C)C)NCC(O)c1ccccc1Cl
InChIInChI=1S/C16H24ClNO3/c1-11(9-15(20)21-16(2,3)4)18-10-14(19)12-7-5-6-8-13(12)17/h5-8,11,14,18-19H,9-10H2,1-4H3
InChIKeyAIMISQXAQXPMIL-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013396
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
(1S)-1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 76957004
1-(2-chlorophenyl)-2-(pentan-2-ylamino)ethanol
CID 60898219
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
sodium;1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydride;hydrate;hydrochloride
CID 173081164
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
CID 116686908
tert-butyl 3-[(2-hydroxy-3,3-dimethylbutyl)amino]butanoate
CID 110012218
1-(2-chlorophenyl)-2-(3-methylpentan-2-ylamino)ethanol
CID 54950007
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
(1R)-1-(2-chlorophenyl)-2-[1-(2-methylphenyl)propan-2-ylamino]ethanol
CID 70004278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate?
The IUPAC name of tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate (CID 110013393) is tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate?
The canonical SMILES for tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate is CC(CC(=O)OC(C)(C)C)NCC(O)c1ccccc1Cl.
What is the InChIKey of tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate?
The InChIKey is AIMISQXAQXPMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-11(9-15(20)21-16(2,3)4)18-10-14(19)12-7-5-6-8-13(12)17/h5-8,11,14,18-19H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate?
tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate has a molecular weight of 313.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]butanoate is sourced from PubChem (CID 110013393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).