tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate

C19H30N2O4 — CID 168597426

IUPACtert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(NCC(O)CO)cc2)C1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)21-10-4-5-15(12-21)14-6-8-16(9-7-14)20-11-17(23)13-22/h6-9,15,17,20,22-23H,4-5,10-13H2,1-3H3
InChIKeyDXGFURPXOVUQLW-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate (PubChem CID 168597426) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
PubChem CID168597426
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(NCC(O)CO)cc2)C1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)21-10-4-5-15(12-21)14-6-8-16(9-7-14)20-11-17(23)13-22/h6-9,15,17,20,22-23H,4-5,10-13H2,1-3H3
InChIKeyDXGFURPXOVUQLW-UHFFFAOYSA-N
XLogP2.57
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
CID 174996743
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168593612
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 175563817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate (CID 168597426) is tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(NCC(O)CO)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate?
The InChIKey is DXGFURPXOVUQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)21-10-4-5-15(12-21)14-6-8-16(9-7-14)20-11-17(23)13-22/h6-9,15,17,20,22-23H,4-5,10-13H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 168597426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).