[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C22H36N4O4 — CID 170072754

IUPAC[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)C3CCOCC3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C22H36N4O4/c1-14(2)23-21(28)30-17-7-6-16(12-17)18-13-19(26(25-18)22(3,4)5)24-20(27)15-8-10-29-11-9-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,24,27)/t16-,17+/m0/s1
InChIKeyVOEAOBBZNSUDJY-DLBZAZTESA-N
MW420.55 g/mol
LogP3.77
Rot. Bonds5

About [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170072754) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170072754
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)C3CCOCC3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C22H36N4O4/c1-14(2)23-21(28)30-17-7-6-16(12-17)18-13-19(26(25-18)22(3,4)5)24-20(27)15-8-10-29-11-9-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,24,27)/t16-,17+/m0/s1
InChIKeyVOEAOBBZNSUDJY-DLBZAZTESA-N
XLogP3.77
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170072754) is [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)C3CCOCC3)n(C(C)(C)C)n2)C1.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is VOEAOBBZNSUDJY-DLBZAZTESA-N. The full InChI is InChI=1S/C22H36N4O4/c1-14(2)23-21(28)30-17-7-6-16(12-17)18-13-19(26(25-18)22(3,4)5)24-20(27)15-8-10-29-11-9-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,24,27)/t16-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 420.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).