ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

C16H28N2O5 — CID 137349401

IUPACethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m0/s1
InChIKeyVOUMGEIBLJTQJX-NWDGAFQWSA-N
MW328.41 g/mol
LogP1.75
Rot. Bonds7

About ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate (PubChem CID 137349401) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
PubChem CID137349401
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
SMILESCCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m0/s1
InChIKeyVOUMGEIBLJTQJX-NWDGAFQWSA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate (CID 137349401) is ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate is CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate?
The InChIKey is VOUMGEIBLJTQJX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m0/s1.
What are the key properties of ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate?
ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate has a molecular weight of 328.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate is sourced from PubChem (CID 137349401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).