tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C36H66N2O8 — CID 158699329

IUPACtert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/2C18H33NO4/c2*1-13-6-8-15(9-7-13)22-12-14-10-16(21-5)11-19(14)17(20)23-18(2,3)4/h2*13-16H,6-12H2,1-5H3/t2*13?,14-,15?,16-/m00/s1
InChIKeyIHILJHQXJAYMRX-NHFKSUAISA-N
MW654.93 g/mol
LogP7.21
Rot. Bonds8

About tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 158699329) has the molecular formula C36H66N2O8 and a molecular weight of 654.93 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID158699329
Molecular FormulaC36H66N2O8
Molecular Weight654.93 g/mol
Exact Mass654.48
IUPAC Nametert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/2C18H33NO4/c2*1-13-6-8-15(9-7-13)22-12-14-10-16(21-5)11-19(14)17(20)23-18(2,3)4/h2*13-16H,6-12H2,1-5H3/t2*13?,14-,15?,16-/m00/s1
InChIKeyIHILJHQXJAYMRX-NHFKSUAISA-N
XLogP7.21
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-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

tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229456
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 158699329) is tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1.CO[C@H]1C[C@@H](COC2CCC(C)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IHILJHQXJAYMRX-NHFKSUAISA-N. The full InChI is InChI=1S/2C18H33NO4/c2*1-13-6-8-15(9-7-13)22-12-14-10-16(21-5)11-19(14)17(20)23-18(2,3)4/h2*13-16H,6-12H2,1-5H3/t2*13?,14-,15?,16-/m00/s1.
What are the key properties of tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 654.93 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158699329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).