tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate

C23H32N4O3 — CID 52660130

IUPACtert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O3/c1-23(2,3)30-22(29)27-15-9-13-20(27)21(28)26(4)14-8-12-18-16-19(25-24-18)17-10-6-5-7-11-17/h5-7,10-11,16,20H,8-9,12-15H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyHGLNZRDUVCNFAD-FQEVSTJZSA-N
MW412.53 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 52660130) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID52660130
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O3/c1-23(2,3)30-22(29)27-15-9-13-20(27)21(28)26(4)14-8-12-18-16-19(25-24-18)17-10-6-5-7-11-17/h5-7,10-11,16,20H,8-9,12-15H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyHGLNZRDUVCNFAD-FQEVSTJZSA-N
XLogP3.87
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate (CID 52660130) is tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate is CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HGLNZRDUVCNFAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-23(2,3)30-22(29)27-15-9-13-20(27)21(28)26(4)14-8-12-18-16-19(25-24-18)17-10-6-5-7-11-17/h5-7,10-11,16,20H,8-9,12-15H2,1-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52660130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).