tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate

C17H31N3O5 — CID 11057426

IUPACtert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)20-11-7-9-13(20)14(21)19-10-6-5-8-12(18)15(22)24-4/h12-13H,5-11,18H2,1-4H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyUPRZSTPQAZZJQN-STQMWFEESA-N
MW357.45 g/mol
LogP1.17
Rot. Bonds7

About tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11057426) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID11057426
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)20-11-7-9-13(20)14(21)19-10-6-5-8-12(18)15(22)24-4/h12-13H,5-11,18H2,1-4H3,(H,19,21)/t12-,13-/m0/s1
InChIKeyUPRZSTPQAZZJQN-STQMWFEESA-N
XLogP1.17
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
tert-butyl 2-[3-(3,5-dimethyl-2,6,7-trioxa-1-silabicyclo[2.2.1]heptan-1-yl)propylcarbamoyl]pyrrolidine-1-carboxylate
CID 134830765
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate (CID 11057426) is tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](N)CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UPRZSTPQAZZJQN-STQMWFEESA-N. The full InChI is InChI=1S/C17H31N3O5/c1-17(2,3)25-16(23)20-11-7-9-13(20)14(21)19-10-6-5-8-12(18)15(22)24-4/h12-13H,5-11,18H2,1-4H3,(H,19,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11057426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).