tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C22H34N4O3 — CID 55938893

IUPACtert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)26-12-7-10-19(26)20(27)23-11-13-24-14-16-25(17-15-24)18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyDLKBUVFOMDJPON-IBGZPJMESA-N
MW402.54 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55938893) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID55938893
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nametert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)26-12-7-10-19(26)20(27)23-11-13-24-14-16-25(17-15-24)18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3,(H,23,27)/t19-/m0/s1
InChIKeyDLKBUVFOMDJPON-IBGZPJMESA-N
XLogP2.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
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3,3-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 30899995
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 55938893) is tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DLKBUVFOMDJPON-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N4O3/c1-22(2,3)29-21(28)26-12-7-10-19(26)20(27)23-11-13-24-14-16-25(17-15-24)18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3,(H,23,27)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55938893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).