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

C19H32N2O5 — CID 11014065

IUPAC2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(C)(C)COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)12-25-15(22)8-7-14(11-13-9-10-20-16(13)23)21-17(24)26-19(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,20,23)(H,21,24)/b8-7+/t13-,14+/m0/s1
InChIKeyMFYWERYNBCLNMQ-JYASZMECSA-N
MW368.47 g/mol
LogP2.55
Rot. Bonds6

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

2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11014065) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID11014065
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(C)(C)COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)12-25-15(22)8-7-14(11-13-9-10-20-16(13)23)21-17(24)26-19(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,20,23)(H,21,24)/b8-7+/t13-,14+/m0/s1
InChIKeyMFYWERYNBCLNMQ-JYASZMECSA-N
XLogP2.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.55
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 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11014065) is 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC(C)(C)COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is MFYWERYNBCLNMQ-JYASZMECSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-18(2,3)12-25-15(22)8-7-14(11-13-9-10-20-16(13)23)21-17(24)26-19(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,20,23)(H,21,24)/b8-7+/t13-,14+/m0/s1.
What are the key properties of 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).