cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C19H30N2O5 — CID 10861481

IUPACcyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C(=O)OC1CCCC1)C[C@@H]1CCNC1=O
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/b9-8+/t13-,14+/m0/s1
InChIKeyJMQHFEWQJCOTKR-NYCDYWJRSA-N
MW366.46 g/mol
LogP2.45
Rot. Bonds6

About cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 10861481) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namecyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID10861481
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Namecyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C(=O)OC1CCCC1)C[C@@H]1CCNC1=O
InChIInChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/b9-8+/t13-,14+/m0/s1
InChIKeyJMQHFEWQJCOTKR-NYCDYWJRSA-N
XLogP2.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 10861481) is cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC(C)(C)OC(=O)N[C@H](/C=C/C(=O)OC1CCCC1)C[C@@H]1CCNC1=O.
What is the InChIKey of cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is JMQHFEWQJCOTKR-NYCDYWJRSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-19(2,3)26-18(24)21-14(12-13-10-11-20-17(13)23)8-9-16(22)25-15-6-4-5-7-15/h8-9,13-15H,4-7,10-12H2,1-3H3,(H,20,23)(H,21,24)/b9-8+/t13-,14+/m0/s1.
What are the key properties of cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 10861481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).