benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate

C23H32N2O5 — CID 91337893

IUPACbenzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)NC1(CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C23H32N2O5/c1-2-29-22(28)24-23(13-7-4-8-14-23)16-20(26)25-15-9-12-19(25)21(27)30-17-18-10-5-3-6-11-18/h3,5-6,10-11,19H,2,4,7-9,12-17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyVMIIDOCJTBBVTJ-IBGZPJMESA-N
MW416.52 g/mol
LogP3.56
Rot. Bonds7

About benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 91337893) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID91337893
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Namebenzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)NC1(CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C23H32N2O5/c1-2-29-22(28)24-23(13-7-4-8-14-23)16-20(26)25-15-9-12-19(25)21(27)30-17-18-10-5-3-6-11-18/h3,5-6,10-11,19H,2,4,7-9,12-17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyVMIIDOCJTBBVTJ-IBGZPJMESA-N
XLogP3.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
methyl 1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
CID 65242396
benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 70122446
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 123987147
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate (CID 91337893) is benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate is CCOC(=O)NC1(CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VMIIDOCJTBBVTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N2O5/c1-2-29-22(28)24-23(13-7-4-8-14-23)16-20(26)25-15-9-12-19(25)21(27)30-17-18-10-5-3-6-11-18/h3,5-6,10-11,19H,2,4,7-9,12-17H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91337893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).