tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate

C22H33N5O4 — CID 166412840

IUPACtert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate
SMILESC=CC(=O)N1CCCC(C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)C1
InChIInChI=1S/C22H33N5O4/c1-6-19(28)26-11-7-8-15(12-26)20(29)27-13-16(18-9-10-23-25(18)5)17(14-27)24-21(30)31-22(2,3)4/h6,9-10,15-17H,1,7-8,11-14H2,2-5H3,(H,24,30)/t15?,16-,17-/m1/s1
InChIKeyFXSNRLBBZNOKNB-YJEKIOLLSA-N
MW431.54 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate (PubChem CID 166412840) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate
PubChem CID166412840
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Nametert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate
SMILESC=CC(=O)N1CCCC(C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)C1
InChIInChI=1S/C22H33N5O4/c1-6-19(28)26-11-7-8-15(12-26)20(29)27-13-16(18-9-10-23-25(18)5)17(14-27)24-21(30)31-22(2,3)4/h6,9-10,15-17H,1,7-8,11-14H2,2-5H3,(H,24,30)/t15?,16-,17-/m1/s1
InChIKeyFXSNRLBBZNOKNB-YJEKIOLLSA-N
XLogP1.66
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate (CID 166412840) is tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate is C=CC(=O)N1CCCC(C(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccnn3C)C2)C1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate?
The InChIKey is FXSNRLBBZNOKNB-YJEKIOLLSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-6-19(28)26-11-7-8-15(12-26)20(29)27-13-16(18-9-10-23-25(18)5)17(14-27)24-21(30)31-22(2,3)4/h6,9-10,15-17H,1,7-8,11-14H2,2-5H3,(H,24,30)/t15?,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(2-methylpyrazol-3-yl)-1-(1-prop-2-enoylpiperidine-3-carbonyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 166412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).