benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate

C29H30FN3O3 — CID 170323440

IUPACbenzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1(c2cc(OC3[C@H]4CNC[C@@H]34)nc(-c3ccc(F)cc3)c2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H30FN3O3/c1-29(12-5-13-33(29)28(34)35-18-19-6-3-2-4-7-19)21-14-25(20-8-10-22(30)11-9-20)32-26(15-21)36-27-23-16-31-17-24(23)27/h2-4,6-11,14-15,23-24,27,31H,5,12-13,16-18H2,1H3/t23-,24+,27?,29?
InChIKeyCWHGCSPRQYQHOD-VTZSDNDLSA-N
MW487.58 g/mol
LogP5.13
Rot. Bonds6

About benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate

benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 170323440) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID170323440
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Namebenzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1(c2cc(OC3[C@H]4CNC[C@@H]34)nc(-c3ccc(F)cc3)c2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H30FN3O3/c1-29(12-5-13-33(29)28(34)35-18-19-6-3-2-4-7-19)21-14-25(20-8-10-22(30)11-9-20)32-26(15-21)36-27-23-16-31-17-24(23)27/h2-4,6-11,14-15,23-24,27,31H,5,12-13,16-18H2,1H3/t23-,24+,27?,29?
InChIKeyCWHGCSPRQYQHOD-VTZSDNDLSA-N
XLogP5.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate 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

benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
benzyl 6-[[6-(4-fluorophenyl)-4-formyl-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893796
benzyl (2S)-2-methyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 24777003
2-amino-2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propanamide
CID 170323322
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 66620506
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate (CID 170323440) is benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate is CC1(c2cc(OC3[C@H]4CNC[C@@H]34)nc(-c3ccc(F)cc3)c2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is CWHGCSPRQYQHOD-VTZSDNDLSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-29(12-5-13-33(29)28(34)35-18-19-6-3-2-4-7-19)21-14-25(20-8-10-22(30)11-9-20)32-26(15-21)36-27-23-16-31-17-24(23)27/h2-4,6-11,14-15,23-24,27,31H,5,12-13,16-18H2,1H3/t23-,24+,27?,29?.
What are the key properties of benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate?
benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170323440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).