tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate

C20H27N5O4 — CID 117073857

IUPACtert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)21-8-6-17(26)25-9-7-13(12-25)18(27)23-15-4-5-16-14(10-15)11-22-24-16/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,28)(H,22,24)(H,23,27)
InChIKeyYUARQSCZINXWLI-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 117073857) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
PubChem CID117073857
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)21-8-6-17(26)25-9-7-13(12-25)18(27)23-15-4-5-16-14(10-15)11-22-24-16/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,28)(H,22,24)(H,23,27)
InChIKeyYUARQSCZINXWLI-UHFFFAOYSA-N
XLogP2.26
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate (CID 117073857) is tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is YUARQSCZINXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)21-8-6-17(26)25-9-7-13(12-25)18(27)23-15-4-5-16-14(10-15)11-22-24-16/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,28)(H,22,24)(H,23,27).
What are the key properties of tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 401.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(1H-indazol-5-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 117073857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).