tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate

C20H34N4O3 — CID 124885609

IUPACtert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate
SMILESCCc1c(C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]2C)cnn1C(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-9-16-14(12-21-24(16)19(3,4)5)17(25)23-11-10-15(13(23)2)22-18(26)27-20(6,7)8/h12-13,15H,9-11H2,1-8H3,(H,22,26)/t13-,15+/m0/s1
InChIKeyRIIDODVSKCFCPD-DZGCQCFKSA-N
MW378.52 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate (PubChem CID 124885609) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate
PubChem CID124885609
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate
SMILESCCc1c(C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]2C)cnn1C(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-9-16-14(12-21-24(16)19(3,4)5)17(25)23-11-10-15(13(23)2)22-18(26)27-20(6,7)8/h12-13,15H,9-11H2,1-8H3,(H,22,26)/t13-,15+/m0/s1
InChIKeyRIIDODVSKCFCPD-DZGCQCFKSA-N
XLogP3.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate (CID 124885609) is tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate is CCc1c(C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]2C)cnn1C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate?
The InChIKey is RIIDODVSKCFCPD-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-9-16-14(12-21-24(16)19(3,4)5)17(25)23-11-10-15(13(23)2)22-18(26)27-20(6,7)8/h12-13,15H,9-11H2,1-8H3,(H,22,26)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)-2-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124885609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).