dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate

C25H36N2O5 — CID 121230078

IUPACdicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5.C12H23N/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,10H,6-8H2,(H,16,17);11-13H,1-10H2/t10-;/m0./s1
InChIKeyYZBYZSRZSLSPSI-PPHPATTJSA-N
MW444.57 g/mol
LogP2.28
Rot. Bonds5

About dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate

dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate (PubChem CID 121230078) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
PubChem CID121230078
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namedicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5.C12H23N/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,10H,6-8H2,(H,16,17);11-13H,1-10H2/t10-;/m0./s1
InChIKeyYZBYZSRZSLSPSI-PPHPATTJSA-N
XLogP2.28
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
(4S)-2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylate
CID 6921644
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
benzyl 2-[(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)-cyclohexylcarbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 90850845
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
1-O-benzyl 2-O-(4-nitrophenyl) 5-oxopyrrolidine-1,2-dicarboxylate
CID 12850937
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
CID 54304369
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The IUPAC name of dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate (CID 121230078) is dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate.
What is the SMILES notation for dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The canonical SMILES for dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate is C1CCC([NH2+]C2CCCCC2)CC1.O=C([O-])[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The InChIKey is YZBYZSRZSLSPSI-PPHPATTJSA-N. The full InChI is InChI=1S/C13H13NO5.C12H23N/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,10H,6-8H2,(H,16,17);11-13H,1-10H2/t10-;/m0./s1.
What are the key properties of dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 121230078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).