tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

C22H29N3O4 — CID 164615241

IUPACtert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(O)c1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-16-9-12-25(14-16)20(15-7-10-23-11-8-15)18-6-5-17(28-4)13-19(18)26/h5-8,10-11,13,16,20,26H,9,12,14H2,1-4H3,(H,24,27)/t16-,20?/m1/s1
InChIKeyAHXDYZAMIRYNGR-QRIPLOBPSA-N
MW399.49 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (PubChem CID 164615241) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
PubChem CID164615241
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(O)c1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-16-9-12-25(14-16)20(15-7-10-23-11-8-15)18-6-5-17(28-4)13-19(18)26/h5-8,10-11,13,16,20,26H,9,12,14H2,1-4H3,(H,24,27)/t16-,20?/m1/s1
InChIKeyAHXDYZAMIRYNGR-QRIPLOBPSA-N
XLogP3.48
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (CID 164615241) is tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is COc1ccc(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(O)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is AHXDYZAMIRYNGR-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(27)24-16-9-12-25(14-16)20(15-7-10-23-11-8-15)18-6-5-17(28-4)13-19(18)26/h5-8,10-11,13,16,20,26H,9,12,14H2,1-4H3,(H,24,27)/t16-,20?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2-hydroxy-4-methoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).