1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate

C21H30FN3O5 — CID 95165225

IUPAC1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(N2CC[C@@H](CO)C2)nc1F
InChIInChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)25-10-15(16(11-25)19(27)29-4)14-5-6-17(23-18(14)22)24-8-7-13(9-24)12-26/h5-6,13,15-16,26H,7-12H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyLEWZNGHVDNDITL-VNQPRFMTSA-N
MW423.49 g/mol
LogP2.16
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 95165225) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate
PubChem CID95165225
Molecular FormulaC21H30FN3O5
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(N2CC[C@@H](CO)C2)nc1F
InChIInChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)25-10-15(16(11-25)19(27)29-4)14-5-6-17(23-18(14)22)24-8-7-13(9-24)12-26/h5-6,13,15-16,26H,7-12H2,1-4H3/t13-,15+,16-/m1/s1
InChIKeyLEWZNGHVDNDITL-VNQPRFMTSA-N
XLogP2.16
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl N-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-2-fluoro-3-pyridinyl]carbamate
CID 46318074
1-O-tert-butyl 3-O-methyl 4-[2-propan-2-yloxycarbonyl-3-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylate
CID 69056603
methyl 1-[5-fluoro-2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate;methyl 1-[5-fluoro-2-[(3S,4R)-4-methylpyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
CID 162160865
tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
CID 58546998
tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 58547336
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155905944
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
1-O-tert-butyl 3-O-methyl (3R,4S)-4-(5,6-dimethoxy-3-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 98006704
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate (CID 95165225) is 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(N2CC[C@@H](CO)C2)nc1F.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is LEWZNGHVDNDITL-VNQPRFMTSA-N. The full InChI is InChI=1S/C21H30FN3O5/c1-21(2,3)30-20(28)25-10-15(16(11-25)19(27)29-4)14-5-6-17(23-18(14)22)24-8-7-13(9-24)12-26/h5-6,13,15-16,26H,7-12H2,1-4H3/t13-,15+,16-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4R)-4-[2-fluoro-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 95165225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).