tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C19H33NO6 — CID 58778742

IUPACtert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2[C@@H](OC)CCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO6/c1-19(2,3)26-18(22)20-11-10-16(23-4)15(20)12-25-14-8-6-13(7-9-14)17(21)24-5/h13-16H,6-12H2,1-5H3/t13?,14?,15-,16+/m1/s1
InChIKeyGFUBHSFSLOLREB-FJBKBRRZSA-N
MW371.47 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 58778742) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID58778742
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Nametert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2[C@@H](OC)CCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33NO6/c1-19(2,3)26-18(22)20-11-10-16(23-4)15(20)12-25-14-8-6-13(7-9-14)17(21)24-5/h13-16H,6-12H2,1-5H3/t13?,14?,15-,16+/m1/s1
InChIKeyGFUBHSFSLOLREB-FJBKBRRZSA-N
XLogP2.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 58778742) is tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2[C@@H](OC)CCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GFUBHSFSLOLREB-FJBKBRRZSA-N. The full InChI is InChI=1S/C19H33NO6/c1-19(2,3)26-18(22)20-11-10-16(23-4)15(20)12-25-14-8-6-13(7-9-14)17(21)24-5/h13-16H,6-12H2,1-5H3/t13?,14?,15-,16+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 371.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).