tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate

C18H30N4O6 — CID 162695906

IUPACtert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
SMILESCON(C)C(=O)[C@H](Cc1ccn(C(=O)OC(C)(C)C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O6/c1-17(2,3)27-15(24)19-13(14(23)21(7)26-8)11-12-9-10-22(20-12)16(25)28-18(4,5)6/h9-10,13H,11H2,1-8H3,(H,19,24)/t13-/m0/s1
InChIKeyQBWQMFDQRWYFIX-ZDUSSCGKSA-N
MW398.46 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate

tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate (PubChem CID 162695906) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
PubChem CID162695906
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
SMILESCON(C)C(=O)[C@H](Cc1ccn(C(=O)OC(C)(C)C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O6/c1-17(2,3)27-15(24)19-13(14(23)21(7)26-8)11-12-9-10-22(20-12)16(25)28-18(4,5)6/h9-10,13H,11H2,1-8H3,(H,19,24)/t13-/m0/s1
InChIKeyQBWQMFDQRWYFIX-ZDUSSCGKSA-N
XLogP2.12
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 155409911
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-methyl-1-oxohexan-2-yl]carbamate
CID 22942156
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
CID 139980529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate (CID 162695906) is tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate is CON(C)C(=O)[C@H](Cc1ccn(C(=O)OC(C)(C)C)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate?
The InChIKey is QBWQMFDQRWYFIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-17(2,3)27-15(24)19-13(14(23)21(7)26-8)11-12-9-10-22(20-12)16(25)28-18(4,5)6/h9-10,13H,11H2,1-8H3,(H,19,24)/t13-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate?
tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate is sourced from PubChem (CID 162695906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).