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

C21H37NO6 — CID 71220964

IUPACtert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC[C@@H](COCC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO6/c1-21(2,3)28-20(24)22-17(13-25-4)10-11-18(22)14-27-12-15-6-8-16(9-7-15)19(23)26-5/h15-18H,6-14H2,1-5H3/t15?,16?,17-,18+/m1/s1
InChIKeyMWHYMIMNGUQATK-HIEASXQVSA-N
MW399.53 g/mol
LogP3.40
Rot. Bonds7

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

tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71220964) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID71220964
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Nametert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC[C@@H](COCC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO6/c1-21(2,3)28-20(24)22-17(13-25-4)10-11-18(22)14-27-12-15-6-8-16(9-7-15)19(23)26-5/h15-18H,6-14H2,1-5H3/t15?,16?,17-,18+/m1/s1
InChIKeyMWHYMIMNGUQATK-HIEASXQVSA-N
XLogP3.40
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl (5S)-2-(cyanoamino)-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 174321199
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
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,5R)-2,5-bis(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164740946
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (CID 71220964) is tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1CC[C@@H](COCC2CCC(C(=O)OC)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MWHYMIMNGUQATK-HIEASXQVSA-N. The full InChI is InChI=1S/C21H37NO6/c1-21(2,3)28-20(24)22-17(13-25-4)10-11-18(22)14-27-12-15-6-8-16(9-7-15)19(23)26-5/h15-18H,6-14H2,1-5H3/t15?,16?,17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 3.40, 7 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)methoxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71220964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).