tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate

C20H33N3O4 — CID 159414681

IUPACtert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)CCCc1cnc[nH]1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-14(17(24)10-6-8-15-12-21-13-22-15)18(26-5)16-9-7-11-23(16)19(25)27-20(2,3)4/h12-14,16,18H,6-11H2,1-5H3,(H,21,22)/t14-,16-,18+/m0/s1
InChIKeyLPAAHXMPOPODMA-QILLFSRXSA-N
MW379.50 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate (PubChem CID 159414681) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate
PubChem CID159414681
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)CCCc1cnc[nH]1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O4/c1-14(17(24)10-6-8-15-12-21-13-22-15)18(26-5)16-9-7-11-23(16)19(25)27-20(2,3)4/h12-14,16,18H,6-11H2,1-5H3,(H,21,22)/t14-,16-,18+/m0/s1
InChIKeyLPAAHXMPOPODMA-QILLFSRXSA-N
XLogP3.35
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate
CID 159600375
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CID 147745670
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 71171328
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
tert-butyl (2S)-2-[(1S,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10257214
tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 144592037
tert-butyl (2S)-2-[(1R,2S)-3-[(1S)-2-hydroxy-1,2,2-triphenylethoxy]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 10347761
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 130383678
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate (CID 159414681) is tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)CCCc1cnc[nH]1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate?
The InChIKey is LPAAHXMPOPODMA-QILLFSRXSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14(17(24)10-6-8-15-12-21-13-22-15)18(26-5)16-9-7-11-23(16)19(25)27-20(2,3)4/h12-14,16,18H,6-11H2,1-5H3,(H,21,22)/t14-,16-,18+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-6-(1H-imidazol-5-yl)-1-methoxy-2-methyl-3-oxohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159414681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).