tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate

C18H33NO4 — CID 70229456

IUPACtert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](COCC2CCCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO4/c1-18(2,3)23-17(20)19-11-16(21-4)10-15(19)13-22-12-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyGBCUHWIGMYQHMF-HOTGVXAUSA-N
MW327.46 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 70229456) has the molecular formula C18H33NO4 and a molecular weight of 327.46 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID70229456
Molecular FormulaC18H33NO4
Molecular Weight327.46 g/mol
Exact Mass327.24
IUPAC Nametert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](COCC2CCCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H33NO4/c1-18(2,3)23-17(20)19-11-16(21-4)10-15(19)13-22-12-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyGBCUHWIGMYQHMF-HOTGVXAUSA-N
XLogP3.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4R)-2-(ethoxymethoxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 70229386
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
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 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
2-(cyclopropylmethoxy)-1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128983185
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 169084975
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate (CID 70229456) is tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1C[C@@H](COCC2CCCCC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is GBCUHWIGMYQHMF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H33NO4/c1-18(2,3)23-17(20)19-11-16(21-4)10-15(19)13-22-12-14-8-6-5-7-9-14/h14-16H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 327.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(cyclohexylmethoxymethyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).