tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate

C17H29N5O4 — CID 90997161

IUPACtert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
SMILESCn1nccc1C(N)CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O4/c1-16(2,3)25-14(23)20-13(21-15(24)26-17(4,5)6)10-11(18)12-8-9-19-22(12)7/h8-9,11H,10,18H2,1-7H3,(H,20,21,23,24)
InChIKeyAXJLJMXQEKKRRD-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate

tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate (PubChem CID 90997161) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
PubChem CID90997161
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Nametert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
SMILESCn1nccc1C(N)CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O4/c1-16(2,3)25-14(23)20-13(21-15(24)26-17(4,5)6)10-11(18)12-8-9-19-22(12)7/h8-9,11H,10,18H2,1-7H3,(H,20,21,23,24)
InChIKeyAXJLJMXQEKKRRD-UHFFFAOYSA-N
XLogP2.67
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345
tert-butyl N-[2-amino-1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 114553832
tert-butyl N-[2-[1-(2-methylpyrazol-3-yl)ethylamino]hexyl]carbamate
CID 107093787
4-amino-4-methyl-3-(2-methylpyrazol-3-yl)pentanoic acid
CID 114554584
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
CID 159581675
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163893
4-(2-methylpyrazol-3-yl)pentan-2-one
CID 64719612
tert-butyl N-[2-amino-1-(2-ethylpyrazol-3-yl)ethyl]carbamate
CID 114556265
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 76679389
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
4-[1-(2-methylpyrazol-3-yl)ethylamino]butanamide
CID 106757536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate?
The IUPAC name of tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate (CID 90997161) is tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate is Cn1nccc1C(N)CC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate?
The InChIKey is AXJLJMXQEKKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-16(2,3)25-14(23)20-13(21-15(24)26-17(4,5)6)10-11(18)12-8-9-19-22(12)7/h8-9,11H,10,18H2,1-7H3,(H,20,21,23,24).
What are the key properties of tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate?
tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate has a molecular weight of 367.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate is sourced from PubChem (CID 90997161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).