1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C19H32N2O5 — CID 7569477

IUPAC1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-13-8-5-6-9-14(13)20-16(22)12-25-17(23)15-10-7-11-21(15)18(24)26-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,22)/t13-,14-,15+/m1/s1
InChIKeyJIICSFHUNLOKRV-KFWWJZLASA-N
MW368.47 g/mol
LogP2.62
Rot. Bonds4

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

1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569477) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569477
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Name1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-13-8-5-6-9-14(13)20-16(22)12-25-17(23)15-10-7-11-21(15)18(24)26-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,22)/t13-,14-,15+/m1/s1
InChIKeyJIICSFHUNLOKRV-KFWWJZLASA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908648
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
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CID 11908618
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
tert-butyl (2R)-2-[[(1S,2R)-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
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CID 112604907
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569477) is 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is JIICSFHUNLOKRV-KFWWJZLASA-N. The full InChI is InChI=1S/C19H32N2O5/c1-13-8-5-6-9-14(13)20-16(22)12-25-17(23)15-10-7-11-21(15)18(24)26-19(2,3)4/h13-15H,5-12H2,1-4H3,(H,20,22)/t13-,14-,15+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 2.62, 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-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).