(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid

C13H20N2O5 — CID 146363659

IUPAC(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H20N2O5/c1-20-13(19)14-10(12(17)18)6-2-3-7-11(16)15-8-4-5-9-15/h3,7,10H,2,4-6,8-9H2,1H3,(H,14,19)(H,17,18)/b7-3+/t10-/m0/s1
InChIKeyVDPKQGPAPRETCC-HTZNOQTFSA-N
MW284.31 g/mol
LogP0.75
Rot. Bonds6

About (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid

(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid (PubChem CID 146363659) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid
PubChem CID146363659
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C13H20N2O5/c1-20-13(19)14-10(12(17)18)6-2-3-7-11(16)15-8-4-5-9-15/h3,7,10H,2,4-6,8-9H2,1H3,(H,14,19)(H,17,18)/b7-3+/t10-/m0/s1
InChIKeyVDPKQGPAPRETCC-HTZNOQTFSA-N
XLogP0.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313
(E)-7-propan-2-yloxy-1-pyrrolidin-1-ylhept-2-en-1-one
CID 159542504
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
methyl N-[(E)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
CID 175143002
methyl N-[(E)-1-[[1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
CID 170076569
methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
CID 175143592
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
CID 90335627
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid?
The IUPAC name of (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid (CID 146363659) is (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid.
What is the SMILES notation for (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid?
The canonical SMILES for (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid is COC(=O)N[C@@H](CC/C=C/C(=O)N1CCCC1)C(=O)O.
What is the InChIKey of (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid?
The InChIKey is VDPKQGPAPRETCC-HTZNOQTFSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-20-13(19)14-10(12(17)18)6-2-3-7-11(16)15-8-4-5-9-15/h3,7,10H,2,4-6,8-9H2,1H3,(H,14,19)(H,17,18)/b7-3+/t10-/m0/s1.
What are the key properties of (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid?
(E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-(methoxycarbonylamino)-7-oxo-7-pyrrolidin-1-ylhept-5-enoic acid is sourced from PubChem (CID 146363659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).