tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate

C23H37N3O3 — CID 119037389

IUPACtert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate
SMILESCC(NCc1ccccc1CN1CCC(O)CC1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37N3O3/c1-17(20-15-26(16-20)22(28)29-23(2,3)4)24-13-18-7-5-6-8-19(18)14-25-11-9-21(27)10-12-25/h5-8,17,20-21,24,27H,9-16H2,1-4H3
InChIKeyNNAPAUJHAUOOLJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate (PubChem CID 119037389) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate
PubChem CID119037389
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate
SMILESCC(NCc1ccccc1CN1CCC(O)CC1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37N3O3/c1-17(20-15-26(16-20)22(28)29-23(2,3)4)24-13-18-7-5-6-8-19(18)14-25-11-9-21(27)10-12-25/h5-8,17,20-21,24,27H,9-16H2,1-4H3
InChIKeyNNAPAUJHAUOOLJ-UHFFFAOYSA-N
XLogP2.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(1-cyclohexylethylamino)methyl]phenyl]methyl]piperidin-4-ol
CID 111925768
tert-butyl (3R)-3-[(1R)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-1-carboxylate
CID 97316230
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl 3-[1-[(3-methylfuran-2-yl)methylamino]ethyl]piperidine-1-carboxylate
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1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea
CID 111796216
tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
methyl 2-[2-[(1-cyclopropylethylamino)methyl]phenyl]acetate
CID 115461620
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethylamino]acetic acid
CID 63586245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate (CID 119037389) is tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate is CC(NCc1ccccc1CN1CCC(O)CC1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate?
The InChIKey is NNAPAUJHAUOOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-17(20-15-26(16-20)22(28)29-23(2,3)4)24-13-18-7-5-6-8-19(18)14-25-11-9-21(27)10-12-25/h5-8,17,20-21,24,27H,9-16H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 119037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).