tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate

C21H37NO7 — CID 66596414

IUPACtert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37NO7/c1-6-26-18-16(22(12-17(18)23)20(25)29-21(3,4)5)13-28-15-10-8-14(9-11-15)19(24)27-7-2/h14-18,23H,6-13H2,1-5H3/t14?,15?,16-,17+,18-/m1/s1
InChIKeyGAILKNRLOKHNSW-KWXGJIJISA-N
MW415.53 g/mol
LogP2.51
Rot. Bonds7

About tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 66596414) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID66596414
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Nametert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37NO7/c1-6-26-18-16(22(12-17(18)23)20(25)29-21(3,4)5)13-28-15-10-8-14(9-11-15)19(24)27-7-2/h14-18,23H,6-13H2,1-5H3/t14?,15?,16-,17+,18-/m1/s1
InChIKeyGAILKNRLOKHNSW-KWXGJIJISA-N
XLogP2.51
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 66596414) is tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GAILKNRLOKHNSW-KWXGJIJISA-N. The full InChI is InChI=1S/C21H37NO7/c1-6-26-18-16(22(12-17(18)23)20(25)29-21(3,4)5)13-28-15-10-8-14(9-11-15)19(24)27-7-2/h14-18,23H,6-13H2,1-5H3/t14?,15?,16-,17+,18-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-3-ethoxy-2-[(4-ethoxycarbonylcyclohexyl)oxymethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66596414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).