tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate

C18H27N3O4 — CID 122152765

IUPACtert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NCC(CO)Cc1cccnc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-8-6-15(21)16(23)20-11-14(12-22)9-13-5-4-7-19-10-13/h4-5,7,10,14-15,22H,6,8-9,11-12H2,1-3H3,(H,20,23)/t14?,15-/m1/s1
InChIKeyJOZWRBCPZFVVOV-YSSOQSIOSA-N
MW349.43 g/mol
LogP1.36
Rot. Bonds6

About tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 122152765) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
PubChem CID122152765
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NCC(CO)Cc1cccnc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-8-6-15(21)16(23)20-11-14(12-22)9-13-5-4-7-19-10-13/h4-5,7,10,14-15,22H,6,8-9,11-12H2,1-3H3,(H,20,23)/t14?,15-/m1/s1
InChIKeyJOZWRBCPZFVVOV-YSSOQSIOSA-N
XLogP1.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate (CID 122152765) is tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NCC(CO)Cc1cccnc1.
What is the InChIKey of tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is JOZWRBCPZFVVOV-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-8-6-15(21)16(23)20-11-14(12-22)9-13-5-4-7-19-10-13/h4-5,7,10,14-15,22H,6,8-9,11-12H2,1-3H3,(H,20,23)/t14?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 122152765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).