methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate

C16H26N2O4 — CID 58813112

IUPACmethyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N1CC[C@](NC(C)=O)([C@@H](C)CC)C1=O
InChIInChI=1S/C16H26N2O4/c1-6-8-13(14(20)22-5)18-10-9-16(15(18)21,11(3)7-2)17-12(4)19/h6,11,13H,1,7-10H2,2-5H3,(H,17,19)/t11-,13-,16-/m0/s1
InChIKeyRZKDCVLCKHIFAN-RBOXIYTFSA-N
MW310.39 g/mol
LogP1.26
Rot. Bonds7

About methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate

methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate (PubChem CID 58813112) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate
PubChem CID58813112
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namemethyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N1CC[C@](NC(C)=O)([C@@H](C)CC)C1=O
InChIInChI=1S/C16H26N2O4/c1-6-8-13(14(20)22-5)18-10-9-16(15(18)21,11(3)7-2)17-12(4)19/h6,11,13H,1,7-10H2,2-5H3,(H,17,19)/t11-,13-,16-/m0/s1
InChIKeyRZKDCVLCKHIFAN-RBOXIYTFSA-N
XLogP1.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate (CID 58813112) is methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate is C=CC[C@@H](C(=O)OC)N1CC[C@](NC(C)=O)([C@@H](C)CC)C1=O.
What is the InChIKey of methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate?
The InChIKey is RZKDCVLCKHIFAN-RBOXIYTFSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-8-13(14(20)22-5)18-10-9-16(15(18)21,11(3)7-2)17-12(4)19/h6,11,13H,1,7-10H2,2-5H3,(H,17,19)/t11-,13-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate?
methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate has a molecular weight of 310.39 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl]pent-4-enoate is sourced from PubChem (CID 58813112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).