tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate

C18H28N4O3 — CID 164631395

IUPACtert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC=C(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C18H28N4O3/c1-7-12(2)16(23)22-10-14(13-8-19-21(6)9-13)15(11-22)20-17(24)25-18(3,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyWDEPMGSOTSEWGM-CABCVRRESA-N
MW348.45 g/mol
LogP2.21
Rot. Bonds3

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

tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 164631395) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID164631395
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC=C(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1
InChIInChI=1S/C18H28N4O3/c1-7-12(2)16(23)22-10-14(13-8-19-21(6)9-13)15(11-22)20-17(24)25-18(3,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyWDEPMGSOTSEWGM-CABCVRRESA-N
XLogP2.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate (CID 164631395) is tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate is CC=C(C)C(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2cnn(C)c2)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is WDEPMGSOTSEWGM-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N4O3/c1-7-12(2)16(23)22-10-14(13-8-19-21(6)9-13)15(11-22)20-17(24)25-18(3,4)5/h7-9,14-15H,10-11H2,1-6H3,(H,20,24)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(2-methylbut-2-enoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164631395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).