tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate

C20H38N2O4 — CID 57099085

IUPACtert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1COC
InChIInChI=1S/C20H38N2O4/c1-8-14(9-2)10-16(21-13(3)23)18-15(12-25-7)11-17(22-18)19(24)26-20(4,5)6/h14-18,22H,8-12H2,1-7H3,(H,21,23)/t15-,16-,17+,18+/m0/s1
InChIKeyFYRBSJNSDUQGJF-WNRNVDISSA-N
MW370.53 g/mol
LogP2.65
Rot. Bonds9

About tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 57099085) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID57099085
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Nametert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1COC
InChIInChI=1S/C20H38N2O4/c1-8-14(9-2)10-16(21-13(3)23)18-15(12-25-7)11-17(22-18)19(24)26-20(4,5)6/h14-18,22H,8-12H2,1-7H3,(H,21,23)/t15-,16-,17+,18+/m0/s1
InChIKeyFYRBSJNSDUQGJF-WNRNVDISSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate (CID 57099085) is tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)C[C@H]1COC.
What is the InChIKey of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is FYRBSJNSDUQGJF-WNRNVDISSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-8-14(9-2)10-16(21-13(3)23)18-15(12-25-7)11-17(22-18)19(24)26-20(4,5)6/h14-18,22H,8-12H2,1-7H3,(H,21,23)/t15-,16-,17+,18+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57099085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).