tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate

C17H21ClN4O2 — CID 169259251

IUPACtert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-9-8-11(10-22)19-15-13-7-5-4-6-12(13)14(18)20-21-15/h4-7,11H,8-10H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyCPXPCACMEPVDDP-NSHDSACASA-N
MW348.83 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 169259251) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID169259251
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Nametert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-9-8-11(10-22)19-15-13-7-5-4-6-12(13)14(18)20-21-15/h4-7,11H,8-10H2,1-3H3,(H,19,21)/t11-/m0/s1
InChIKeyCPXPCACMEPVDDP-NSHDSACASA-N
XLogP3.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
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tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 169230328
tert-butyl (3S)-3-[(3-carbamohydrazonoyl-7-chloroisoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate (CID 169259251) is tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nnc(Cl)c3ccccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CPXPCACMEPVDDP-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2,3)24-16(23)22-9-8-11(10-22)19-15-13-7-5-4-6-12(13)14(18)20-21-15/h4-7,11H,8-10H2,1-3H3,(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169259251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).