tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate

C21H32ClN3O3 — CID 97309862

IUPACtert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESC[C@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H32ClN3O3/c1-15(14-16-8-7-13-25(16)20(27)28-21(2,3)4)23-11-12-24-19(26)17-9-5-6-10-18(17)22/h5-6,9-10,15-16,23H,7-8,11-14H2,1-4H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyLRLNJGQVVROVCN-CVEARBPZSA-N
MW409.96 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate (PubChem CID 97309862) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate
PubChem CID97309862
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Nametert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate
SMILESC[C@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H32ClN3O3/c1-15(14-16-8-7-13-25(16)20(27)28-21(2,3)4)23-11-12-24-19(26)17-9-5-6-10-18(17)22/h5-6,9-10,15-16,23H,7-8,11-14H2,1-4H3,(H,24,26)/t15-,16+/m1/s1
InChIKeyLRLNJGQVVROVCN-CVEARBPZSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate (CID 97309862) is tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate is C[C@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is LRLNJGQVVROVCN-CVEARBPZSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c1-15(14-16-8-7-13-25(16)20(27)28-21(2,3)4)23-11-12-24-19(26)17-9-5-6-10-18(17)22/h5-6,9-10,15-16,23H,7-8,11-14H2,1-4H3,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 409.96 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-2-[2-[(2-chlorobenzoyl)amino]ethylamino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97309862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).