tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

C20H35NO6 — CID 58778846

IUPACtert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC[C@@H](COC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-20(2,3)27-19(23)21-15(12-24-4)8-9-16(21)13-26-17-10-6-14(7-11-17)18(22)25-5/h14-17H,6-13H2,1-5H3/t14?,15-,16+,17?/m1/s1
InChIKeyPTCSKULVWMNDMJ-GMRIPVOYSA-N
MW385.50 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 58778846) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID58778846
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC[C@@H](COC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO6/c1-20(2,3)27-19(23)21-15(12-24-4)8-9-16(21)13-26-17-10-6-14(7-11-17)18(22)25-5/h14-17H,6-13H2,1-5H3/t14?,15-,16+,17?/m1/s1
InChIKeyPTCSKULVWMNDMJ-GMRIPVOYSA-N
XLogP3.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 71220964
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742
tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 69333230
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
methyl 4-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778865
tert-butyl (2S,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 174321199
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl 4-formyl-2-(methoxymethyl)-6-methylpiperidine-1-carboxylate
CID 167063617
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (CID 58778846) is tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1CC[C@@H](COC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PTCSKULVWMNDMJ-GMRIPVOYSA-N. The full InChI is InChI=1S/C20H35NO6/c1-20(2,3)27-19(23)21-15(12-24-4)8-9-16(21)13-26-17-10-6-14(7-11-17)18(22)25-5/h14-17H,6-13H2,1-5H3/t14?,15-,16+,17?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).