tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate

C19H27N3O5 — CID 18694366

IUPACtert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O5/c1-18(2,3)26-16(24)20-13-9-7-8-10-14(13)22-15(23)11-12-21(22)17(25)27-19(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,24)
InChIKeyIFJRSCDWVFEUAB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate (PubChem CID 18694366) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
PubChem CID18694366
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O5/c1-18(2,3)26-16(24)20-13-9-7-8-10-14(13)22-15(23)11-12-21(22)17(25)27-19(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,24)
InChIKeyIFJRSCDWVFEUAB-UHFFFAOYSA-N
XLogP3.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-oxo-2-quinolin-2-ylpyrazolidine-1-carboxylate
CID 18694385
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
(2-oxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 139318372
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 15817683
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl 2-(2-oxoazetidin-1-yl)benzoate
CID 13400014
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[4-oxo-4-(2-piperidin-1-ylanilino)butyl]carbamate
CID 60620853
tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69360335
tert-butyl N-[1-(oxolane-2-carbonyl)-3,4-dihydro-2H-quinolin-5-yl]carbamate
CID 122134015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate (CID 18694366) is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1N1C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate?
The InChIKey is IFJRSCDWVFEUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-18(2,3)26-16(24)20-13-9-7-8-10-14(13)22-15(23)11-12-21(22)17(25)27-19(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,24).
What are the key properties of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate?
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate is sourced from PubChem (CID 18694366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).