tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate

C18H25N3O4 — CID 57146693

IUPACtert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N1CCC(=O)N1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)20(4)14(12-13-8-6-5-7-9-13)16(23)21-11-10-15(22)19-21/h5-9,14H,10-12H2,1-4H3,(H,19,22)
InChIKeyMVYKHZKXZOIWSG-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate (PubChem CID 57146693) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
PubChem CID57146693
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N1CCC(=O)N1
InChIInChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)20(4)14(12-13-8-6-5-7-9-13)16(23)21-11-10-15(22)19-21/h5-9,14H,10-12H2,1-4H3,(H,19,22)
InChIKeyMVYKHZKXZOIWSG-UHFFFAOYSA-N
XLogP1.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 131740690
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate (CID 57146693) is tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate is CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N1CCC(=O)N1.
What is the InChIKey of tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate?
The InChIKey is MVYKHZKXZOIWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)20(4)14(12-13-8-6-5-7-9-13)16(23)21-11-10-15(22)19-21/h5-9,14H,10-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57146693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).