methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C18H27NO3 — CID 94077393

IUPACmethyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N([C@@H](C)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H27NO3/c1-11(19-10-15(6-16(19)20)17(21)22-2)18-7-12-3-13(8-18)5-14(4-12)9-18/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,15-,18?/m0/s1
InChIKeyQMERFPLVXHPTQQ-SHJQWZHBSA-N
MW305.42 g/mol
LogP2.61
Rot. Bonds3

About methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 94077393) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID94077393
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N([C@@H](C)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H27NO3/c1-11(19-10-15(6-16(19)20)17(21)22-2)18-7-12-3-13(8-18)5-14(4-12)9-18/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,15-,18?/m0/s1
InChIKeyQMERFPLVXHPTQQ-SHJQWZHBSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692553
methyl 1-(1-hydroxybutan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692637
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
methyl 1-(1-hydroxydodecyl)-5-oxopyrrolidine-3-carboxylate
CID 175203530
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
methyl 4-hydroxy-4-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 84580125
(2S)-3-cyclohexyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692821

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 94077393) is methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N([C@@H](C)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QMERFPLVXHPTQQ-SHJQWZHBSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(19-10-15(6-16(19)20)17(21)22-2)18-7-12-3-13(8-18)5-14(4-12)9-18/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,15-,18?/m0/s1.
What are the key properties of methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(1S)-1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94077393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).