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

C18H31NO6 — CID 44606138

IUPACtert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(22)19-10-14(20)9-13(19)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14-,15?/m0/s1
InChIKeyQFDFYKWVQMGLTE-GQKFXUNGSA-N
MW357.45 g/mol
LogP2.11
Rot. Bonds4

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

tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 44606138) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID44606138
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(22)19-10-14(20)9-13(19)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14-,15?/m0/s1
InChIKeyQFDFYKWVQMGLTE-GQKFXUNGSA-N
XLogP2.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 44606138) is tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QFDFYKWVQMGLTE-GQKFXUNGSA-N. The full InChI is InChI=1S/C18H31NO6/c1-18(2,3)25-17(22)19-10-14(20)9-13(19)11-24-15-7-5-12(6-8-15)16(21)23-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14-,15?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44606138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).