tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate

C22H35N3O3 — CID 97019560

IUPACtert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cccc(CCN[C@H](C)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H35N3O3/c1-16(14-19-10-7-13-25(19)21(27)28-22(2,3)4)24-12-11-17-8-6-9-18(15-17)20(26)23-5/h6,8-9,15-16,19,24H,7,10-14H2,1-5H3,(H,23,26)/t16-,19-/m1/s1
InChIKeyQZDGCMQZBHMDRU-VQIMIIECSA-N
MW389.54 g/mol
LogP3.36
Rot. Bonds7

About tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate (PubChem CID 97019560) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate
PubChem CID97019560
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cccc(CCN[C@H](C)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H35N3O3/c1-16(14-19-10-7-13-25(19)21(27)28-22(2,3)4)24-12-11-17-8-6-9-18(15-17)20(26)23-5/h6,8-9,15-16,19,24H,7,10-14H2,1-5H3,(H,23,26)/t16-,19-/m1/s1
InChIKeyQZDGCMQZBHMDRU-VQIMIIECSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[2-(cyclopenten-1-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[2-(thiophen-3-ylmethylamino)propyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate (CID 97019560) is tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate is CNC(=O)c1cccc(CCN[C@H](C)C[C@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is QZDGCMQZBHMDRU-VQIMIIECSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(14-19-10-7-13-25(19)21(27)28-22(2,3)4)24-12-11-17-8-6-9-18(15-17)20(26)23-5/h6,8-9,15-16,19,24H,7,10-14H2,1-5H3,(H,23,26)/t16-,19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-2-[2-[3-(methylcarbamoyl)phenyl]ethylamino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97019560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).