methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C21H34N2O5 — CID 70274069

IUPACmethyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C1CCCC1
InChIInChI=1S/C21H34N2O5/c1-5-12-21(2,3)14-28-20(26)22-17(15-9-6-7-10-15)18(24)23-13-8-11-16(23)19(25)27-4/h5,15-17H,1,6-14H2,2-4H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyKEEBNUSVIJLEBW-IRXDYDNUSA-N
MW394.51 g/mol
LogP3.04
Rot. Bonds8

About methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 70274069) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID70274069
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namemethyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESC=CCC(C)(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C1CCCC1
InChIInChI=1S/C21H34N2O5/c1-5-12-21(2,3)14-28-20(26)22-17(15-9-6-7-10-15)18(24)23-13-8-11-16(23)19(25)27-4/h5,15-17H,1,6-14H2,2-4H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyKEEBNUSVIJLEBW-IRXDYDNUSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
CID 143688986
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
methyl (2S)-1-[(2R,3S)-2,3-dihydroxy-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 102320964

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 70274069) is methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is C=CCC(C)(C)COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C1CCCC1.
What is the InChIKey of methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KEEBNUSVIJLEBW-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-5-12-21(2,3)14-28-20(26)22-17(15-9-6-7-10-15)18(24)23-13-8-11-16(23)19(25)27-4/h5,15-17H,1,6-14H2,2-4H3,(H,22,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70274069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).