tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate

C23H34N4O2 — CID 91298463

IUPACtert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)CN(Cc1ccccc1-n1cccn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N4O2/c1-18(2)15-26(20-11-14-25(17-20)22(28)29-23(3,4)5)16-19-9-6-7-10-21(19)27-13-8-12-24-27/h6-10,12-13,18,20H,11,14-17H2,1-5H3/t20-/m0/s1
InChIKeyBHMKCKLSZJZOMN-FQEVSTJZSA-N
MW398.55 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 91298463) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
PubChem CID91298463
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Nametert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)CN(Cc1ccccc1-n1cccn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N4O2/c1-18(2)15-26(20-11-14-25(17-20)22(28)29-23(3,4)5)16-19-9-6-7-10-21(19)27-13-8-12-24-27/h6-10,12-13,18,20H,11,14-17H2,1-5H3/t20-/m0/s1
InChIKeyBHMKCKLSZJZOMN-FQEVSTJZSA-N
XLogP4.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
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tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
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[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate (CID 91298463) is tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate is CC(C)CN(Cc1ccccc1-n1cccn1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is BHMKCKLSZJZOMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-18(2)15-26(20-11-14-25(17-20)22(28)29-23(3,4)5)16-19-9-6-7-10-21(19)27-13-8-12-24-27/h6-10,12-13,18,20H,11,14-17H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91298463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).