1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C18H30N2O5 — CID 11908648

IUPAC1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)16(22)24-12-15(21)19-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVCTHVBNZFCPZTQ-AWEZNQCLSA-N
MW354.45 g/mol
LogP2.38
Rot. Bonds4

About 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11908648) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11908648
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C18H30N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)16(22)24-12-15(21)19-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVCTHVBNZFCPZTQ-AWEZNQCLSA-N
XLogP2.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
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CID 155769942
CID 155769942
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
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tert-butyl (2R)-2-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57060946
[2-(cyclopentylamino)-2-oxoethyl] 1-ethylpiperidine-2-carboxylate
CID 56806904
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 11908648) is 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is VCTHVBNZFCPZTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)16(22)24-12-15(21)19-13-8-5-4-6-9-13/h13-14H,4-12H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11908648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).