tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate

C21H28N4O4 — CID 177118375

IUPACtert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2ccc3c(c2-c2cc(N)n[nH]2)OCC3)CC1
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(26)23-11-21(7-8-21)12-28-15-5-4-13-6-9-27-18(13)17(15)14-10-16(22)25-24-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,23,26)(H3,22,24,25)
InChIKeyCEEQZQBTEGAPAO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate (PubChem CID 177118375) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate
PubChem CID177118375
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(COc2ccc3c(c2-c2cc(N)n[nH]2)OCC3)CC1
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(26)23-11-21(7-8-21)12-28-15-5-4-13-6-9-27-18(13)17(15)14-10-16(22)25-24-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,23,26)(H3,22,24,25)
InChIKeyCEEQZQBTEGAPAO-UHFFFAOYSA-N
XLogP3.28
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate (CID 177118375) is tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(COc2ccc3c(c2-c2cc(N)n[nH]2)OCC3)CC1.
What is the InChIKey of tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate?
The InChIKey is CEEQZQBTEGAPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)29-19(26)23-11-21(7-8-21)12-28-15-5-4-13-6-9-27-18(13)17(15)14-10-16(22)25-24-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,23,26)(H3,22,24,25).
What are the key properties of tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate?
tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[7-(3-amino-1H-pyrazol-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 177118375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).