methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate

C17H28N2O6 — CID 58159037

IUPACmethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(CC=O)CC[C@H]1C(=O)OC
InChIInChI=1S/C17H28N2O6/c1-6-12(18-16(23)25-17(2,3)4)14(21)19-11(9-10-20)7-8-13(19)15(22)24-5/h10-13H,6-9H2,1-5H3,(H,18,23)/t11?,12-,13-/m0/s1
InChIKeyUIPVUUGAJQMUFV-SPOOISQMSA-N
MW356.42 g/mol
LogP1.41
Rot. Bonds6

About methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate (PubChem CID 58159037) has the molecular formula C17H28N2O6 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
PubChem CID58159037
Molecular FormulaC17H28N2O6
Molecular Weight356.42 g/mol
Exact Mass356.19
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(CC=O)CC[C@H]1C(=O)OC
InChIInChI=1S/C17H28N2O6/c1-6-12(18-16(23)25-17(2,3)4)14(21)19-11(9-10-20)7-8-13(19)15(22)24-5/h10-13H,6-9H2,1-5H3,(H,18,23)/t11?,12-,13-/m0/s1
InChIKeyUIPVUUGAJQMUFV-SPOOISQMSA-N
XLogP1.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
CID 58741984
methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 89204717
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
methyl (2S,4R,5R)-4-methyl-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 88933348
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate (CID 58159037) is methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(CC=O)CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
The InChIKey is UIPVUUGAJQMUFV-SPOOISQMSA-N. The full InChI is InChI=1S/C17H28N2O6/c1-6-12(18-16(23)25-17(2,3)4)14(21)19-11(9-10-20)7-8-13(19)15(22)24-5/h10-13H,6-9H2,1-5H3,(H,18,23)/t11?,12-,13-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58159037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).