tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

C23H31N3O5 — CID 164612485

IUPACtert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(O)c(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-23(2,3)31-22(28)25-16-8-11-26(14-16)21(15-6-9-24-10-7-15)17-12-19(29-4)20(30-5)13-18(17)27/h6-7,9-10,12-13,16,21,27H,8,11,14H2,1-5H3,(H,25,28)/t16-,21?/m1/s1
InChIKeyFHVLXRHAPQPGIV-UJONTBEJSA-N
MW429.52 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (PubChem CID 164612485) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
PubChem CID164612485
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCOc1cc(O)c(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-23(2,3)31-22(28)25-16-8-11-26(14-16)21(15-6-9-24-10-7-15)17-12-19(29-4)20(30-5)13-18(17)27/h6-7,9-10,12-13,16,21,27H,8,11,14H2,1-5H3,(H,25,28)/t16-,21?/m1/s1
InChIKeyFHVLXRHAPQPGIV-UJONTBEJSA-N
XLogP3.49
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (CID 164612485) is tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is COc1cc(O)c(C(c2ccncc2)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is FHVLXRHAPQPGIV-UJONTBEJSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-23(2,3)31-22(28)25-16-8-11-26(14-16)21(15-6-9-24-10-7-15)17-12-19(29-4)20(30-5)13-18(17)27/h6-7,9-10,12-13,16,21,27H,8,11,14H2,1-5H3,(H,25,28)/t16-,21?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164612485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).