[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate

C20H28N2O3 — CID 95635064

IUPAC[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@H]1C(=O)OC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c1-2-7-19(23)22-12-6-10-18(22)20(24)25-15-16-11-13-21(14-16)17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3/t16-,18-/m0/s1
InChIKeyDXSPLYGSGWPTSH-WMZOPIPTSA-N
MW344.45 g/mol
LogP2.85
Rot. Bonds6

About [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate

[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate (PubChem CID 95635064) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
PubChem CID95635064
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCC[C@H]1C(=O)OC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c1-2-7-19(23)22-12-6-10-18(22)20(24)25-15-16-11-13-21(14-16)17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3/t16-,18-/m0/s1
InChIKeyDXSPLYGSGWPTSH-WMZOPIPTSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528977
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
ethane;1-phenyl-3-propylpiperidine
CID 123157098
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate (CID 95635064) is [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCC[C@H]1C(=O)OC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is DXSPLYGSGWPTSH-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-7-19(23)22-12-6-10-18(22)20(24)25-15-16-11-13-21(14-16)17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate?
[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 95635064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).